Crystallography Open Database

Information card for entry 7218143

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Structure parameters

Formula	C32 H16 Br4 N6 O8
Calculated formula	C32 H16 Br4 N6 O8
SMILES	O=N(=O)c1c2c(nccc2)c2ncccc2c1.O=N(=O)c1c2c(nccc2)c2ncccc2c1.Brc1c(Br)c(c(Br)c(Br)c1C(=O)O)C(=O)O
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	17.4367 ± 0.0005 Å
b	11.5949 ± 0.0002 Å
c	18.1466 ± 0.0011 Å
α	90°
β	121.166 ± 0.003°
γ	90°
Cell volume	3139.3 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.1032
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	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.	7218143.cif
205752	2018-01-26	cif/7 Fixing some Z values and formulae	7218143.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.	7218143.cif
123924	2014-09-17	cif/ Adding structures of 7218140, 7218141, 7218142, 7218143, 7218144, 7218145, 7218146, 7218147 via cif-deposit CGI script.	7218143.cif