Crystallography Open Database

Information card for entry 4130597

Preview

Coordinates	4130597.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4-dichloro benzoic acid
Formula	C7 H4 Cl2 O2
Calculated formula	C7 H4 Cl2 O2
SMILES	Clc1cc(C(=O)O)ccc1Cl
Title of publication	Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
Authors of publication	Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	41
Pages of publication	13561 - 13567
a	3.7527 ± 0.0007 Å
b	6.2589 ± 0.0013 Å
c	30.957 ± 0.006 Å
α	90°
β	90.871 ± 0.004°
γ	90°
Cell volume	727 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240997 (current)	2019-11-25	cif/ Adding structures of 4130597 via cif-deposit CGI script.	4130597.cif