Crystallography Open Database

Information card for entry 7218147

Preview

Coordinates	7218147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H10 Br8 N4 O8
Calculated formula	C28 H12 Br8 N4 O8
SMILES	c1(c(c(Br)c(c(c1Br)Br)C(=O)[O-])Br)C(=O)[O-].c1(c(Br)c(c(c(Br)c1C(=O)O)Br)C(=O)O)Br.[nH+]1ccc(C#N)cc1.[nH+]1ccc(C#N)cc1
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	8.899 ± 0.0005 Å
b	9.0236 ± 0.0007 Å
c	12.0472 ± 0.0008 Å
α	105.18 ± 0.007°
β	109.306 ± 0.006°
γ	96.573 ± 0.006°
Cell volume	859.41 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
180512 (current)	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.	7218147.cif
123924	2014-09-17	cif/ Adding structures of 7218140, 7218141, 7218142, 7218143, 7218144, 7218145, 7218146, 7218147 via cif-deposit CGI script.	7218147.cif