Crystallography Open Database

Information card for entry 2238935

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Structure parameters

Common name	2,4,6-trinitrophenyl 4-bromobenzoate
Chemical name	2,4,6-Trinitrophenyl 4-bromobenzoate
Formula	C13 H6 Br N3 O8
Calculated formula	C13 H6 Br N3 O8
Title of publication	2,4,6-Trinitrophenyl 4-bromobenzoate
Authors of publication	Moreno-Fuquen, Rodolfo
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1787
a	10.8409 ± 0.0005 Å
b	10.0152 ± 0.0007 Å
c	13.9777 ± 0.0007 Å
α	90°
β	99.246 ± 0.003°
γ	90°
Cell volume	1497.89 ± 0.15 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0829
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238935.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238935.cif
92369	2014-01-12	cif/ Adding structures of 2238935 via cif-deposit CGI script.	2238935.cif