Crystallography Open Database

Information card for entry 8104704

Preview

Coordinates	8104704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 Br2 Cl N2
Calculated formula	C26 H19 Br2 Cl N2
SMILES	Brc1ccc(cc1)CN1C=C(C(C=C1)(c1ccc(cc1)Cl)Cc1ccc(Br)cc1)C#N
Title of publication	Crystal structure of 1,4-bis(4-bromobenzyl)-4-(4-chlorophenyl)-1,4-dihydropyridine-3-carbonitrile, C26H19Br2ClN2
Authors of publication	Shao, Han-Qiao; Wang, Yin-Xin; Sun, Hai-Yang; Wang, Yu-Cai; Sun, Wu-Ji
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	763 - 765
a	9.483 ± 0.0012 Å
b	10.2313 ± 0.0012 Å
c	13.5948 ± 0.0018 Å
α	111.234 ± 0.002°
β	98.025 ± 0.002°
γ	101.707 ± 0.002°
Cell volume	1170.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0796
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
273565 (current)	2022-03-09	cif/ Adding structures of 8104704 via cif-deposit CGI script.	8104704.cif