Crystallography Open Database

Information card for entry 4130600

Preview

Coordinates	4130600.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4-DICHLORO BENZAMIDE
Formula	C7 H5 Cl2 N O
Calculated formula	C7 H5 Cl2 N O
SMILES	C(=O)(c1cc(c(cc1)Cl)Cl)N
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	5.3117 ± 0.0013 Å
b	4.9506 ± 0.0012 Å
c	28.881 ± 0.007 Å
α	90°
β	92.615 ± 0.006°
γ	90°
Cell volume	758.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0474
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
241001 (current)	2019-11-25	cif/ Adding structures of 4130600 via cif-deposit CGI script.	4130600.cif