Dichlorodiphenoxymethane
The title compound, C13H10Cl2O2, is a mixed derivative of orthocarbonic acid. The non-crystallographic symmetry of the molecule is close to C2v. The aromatic residues are oriented in a syn conformation with respect to the Cl atoms. The least-squares planes through the phenyl rings enclose an angle o...
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International Union of Crystallography
2008-02-01
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Series: | Acta Crystallographica Section E |
Online Access: | http://scripts.iucr.org/cgi-bin/paper?S160053680706789X |
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doaj-4fff314c7ee14074b86f06355fde00362020-11-24T21:32:00ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682008-02-01642o354o35410.1107/S160053680706789XDichlorodiphenoxymethaneMoritz M. ReichvilserPeter KlüfersRichard BetzThe title compound, C13H10Cl2O2, is a mixed derivative of orthocarbonic acid. The non-crystallographic symmetry of the molecule is close to C2v. The aromatic residues are oriented in a syn conformation with respect to the Cl atoms. The least-squares planes through the phenyl rings enclose an angle of 36.11 (10)°. The C—O bonds at the central carbon are relatively short, and the O—C—O and Cl—C—Cl angles are smaller than the tetrahedral angle. These metrical peculiarities including a molecular symmetry close to C2v are also observed in density functional theory (DFT) calculations, thus ruling out the decisive influence of intermolecular forces in the crystal structure. Accordingly, only few and weak intermolecular interactions are found. At distances smaller than the sum of the van der Waals radii, only two attractive interactions are detected: a weak C—H...O and a weak C—H...Cl hydrogen bond to one of the two potential acceptor atoms each.http://scripts.iucr.org/cgi-bin/paper?S160053680706789X |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Moritz M. Reichvilser Peter Klüfers Richard Betz |
spellingShingle |
Moritz M. Reichvilser Peter Klüfers Richard Betz Dichlorodiphenoxymethane Acta Crystallographica Section E |
author_facet |
Moritz M. Reichvilser Peter Klüfers Richard Betz |
author_sort |
Moritz M. Reichvilser |
title |
Dichlorodiphenoxymethane |
title_short |
Dichlorodiphenoxymethane |
title_full |
Dichlorodiphenoxymethane |
title_fullStr |
Dichlorodiphenoxymethane |
title_full_unstemmed |
Dichlorodiphenoxymethane |
title_sort |
dichlorodiphenoxymethane |
publisher |
International Union of Crystallography |
series |
Acta Crystallographica Section E |
issn |
1600-5368 |
publishDate |
2008-02-01 |
description |
The title compound, C13H10Cl2O2, is a mixed derivative of orthocarbonic acid. The non-crystallographic symmetry of the molecule is close to C2v. The aromatic residues are oriented in a syn conformation with respect to the Cl atoms. The least-squares planes through the phenyl rings enclose an angle of 36.11 (10)°. The C—O bonds at the central carbon are relatively short, and the O—C—O and Cl—C—Cl angles are smaller than the tetrahedral angle. These metrical peculiarities including a molecular symmetry close to C2v are also observed in density functional theory (DFT) calculations, thus ruling out the decisive influence of intermolecular forces in the crystal structure. Accordingly, only few and weak intermolecular interactions are found. At distances smaller than the sum of the van der Waals radii, only two attractive interactions are detected: a weak C—H...O and a weak C—H...Cl hydrogen bond to one of the two potential acceptor atoms each. |
url |
http://scripts.iucr.org/cgi-bin/paper?S160053680706789X |
work_keys_str_mv |
AT moritzmreichvilser dichlorodiphenoxymethane AT peterkl252fers dichlorodiphenoxymethane AT richardbetz dichlorodiphenoxymethane |
_version_ |
1725958885735399424 |