Crystallography Open Database

Information card for entry 7218144

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Structure parameters

Formula	C8 H7 Br2 N2 O5
Calculated formula	C8 H7 Br2 N2 O5
Title of publication	Investigation of Hydrogen Bonding Patterns in A Series of Multi-component Molecular Solids Formed by Tetrabromoterephthalic Acid with Selected N-heterocycles
Authors of publication	Wang, Lei; Hu, Yanjing; Xu, Wenyan; pang, Yanyan; Liu, Faqian; Yang, Yu
Journal of publication	RSC Adv.
Year of publication	2014
a	7.832 ± 0.0004 Å
b	16.5732 ± 0.0007 Å
c	8.9252 ± 0.0004 Å
α	90°
β	100.132 ± 0.004°
γ	90°
Cell volume	1140.44 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218144.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218144.cif
123924	2014-09-17	cif/ Adding structures of 7218140, 7218141, 7218142, 7218143, 7218144, 7218145, 7218146, 7218147 via cif-deposit CGI script.	7218144.cif