Crystallography Open Database

Information card for entry 8107408

Preview

Coordinates	8107408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cl2 N4
Calculated formula	C18 H12 Cl2 N4
SMILES	c1(ccccc1)c1c(cn(c2c(c(c3ccccc3)[nH]n2)Cl)n1)Cl
Title of publication	The crystal structure of 4,4′-dichloro-3,5′-diphenyl-1′H-1,3′- bipyrazole, C18H12Cl2N4
Authors of publication	Wang, Lutong; Lei, Sufang; Li, Yuanxiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	249 - 252
a	11.832 ± 0.003 Å
b	11.326 ± 0.003 Å
c	23.837 ± 0.006 Å
α	90°
β	96.706 ± 0.004°
γ	90°
Cell volume	3172.5 ± 1.4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
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
284516 (current)	2023-06-21	cif/ Adding structures of 8107408 via cif-deposit CGI script.	8107408.cif