Crystallography Open Database

Information card for entry 3500032

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Structure parameters

Common name	3,5-Dinitrobenzyl chloride
Chemical name	Benzene, 1-(chloromethyl)-3,5-dinitro-
Formula	C7 H5 Cl N2 O4
Calculated formula	C7 H5 Cl N2 O4
SMILES	ClCc1cc(N(=O)=O)cc(N(=O)=O)c1
Title of publication	3,5-Dinitrobenzyl chloride
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	8.5171 ± 0.0005 Å
b	8.4949 ± 0.0005 Å
c	12.0795 ± 0.0007 Å
α	90°
β	106.13 ± 0.002°
γ	90°
Cell volume	839.57 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.028
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500032.cif 3500032.hkl
245329	2019-12-18	cif/ hkl/ Updating files of 3500032 Original log message: Added Title	3500032.cif 3500032.hkl
181860	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500032.cif 3500032.hkl
177183	2016-03-03	cif/ hkl/ Adding structures of 3500032 via cif-deposit CGI script.	3500032.cif 3500032.hkl