Crystallography Open Database

Information card for entry 8104757

Preview

Coordinates	8104757.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4-dichlorobenzoic acid chloride
Chemical name	3,4-dichlorobenzoic acid chloride
Formula	C7 H3 Cl3 O
Calculated formula	C7 H3 Cl3 O
SMILES	ClC(=O)c1cc(Cl)c(Cl)cc1
Title of publication	The crystal structure of 3,4-dichlorobenzoic acid chloride, C7H3Cl3O
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	531 - 532
a	12.0518 ± 0.0015 Å
b	9.7403 ± 0.0011 Å
c	6.9562 ± 0.0009 Å
α	90°
β	99.047 ± 0.004°
γ	90°
Cell volume	806.42 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0377
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
273694 (current)	2022-03-15	cif/ Adding structures of 8104757 via cif-deposit CGI script.	8104757.cif