Crystallography Open Database

Information card for entry 8104852

Preview

Coordinates	8104852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 Br4 N5 O4 S
Calculated formula	C25 H17 Br4 N5 O4 S
SMILES	C1(=O)c2c(C(=O)N1NC(=O)c1cc(c3cccs3)n(c3ccccc3)n1)c(c(c(c2Br)Br)Br)Br.C(=O)N(C)C
Title of publication	The crystal structure of 1-phenyl-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindolin-2-yl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide-dimethylformamide (1/1) C22H10Br4N4O3S
Authors of publication	Baashen, Mohammed A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	431 - 433
a	9.3725 ± 0.0006 Å
b	20.0436 ± 0.0012 Å
c	15.3281 ± 0.0011 Å
α	90°
β	102.896 ± 0.006°
γ	90°
Cell volume	2806.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1046
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
273966 (current)	2022-03-25	cif/ Adding structures of 8104852 via cif-deposit CGI script.	8104852.cif