Crystallography Open Database

Information card for entry 8106245

Preview

Coordinates	8106245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N8 O
Calculated formula	C31 H26 N8 O
SMILES	O=C(c1nnn(c2ccccc2)c1C)/C=C/c1cn(nc1c1nnn(c1C)c1ccc(cc1)C)c1ccccc1
Title of publication	Crystal structure of (E)-3-(3-(5-methyl-1-4-tolyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)-1-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)prop-2-en-1-one, C31H26N8O
Authors of publication	Alotaibi, Mohammad Hayal; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; El-Enin, Mohammed Abu Bakr Abu; Ghabbour, Hazem A.; El-Hiti, Gamal A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	647 - 648
a	6.6046 ± 0.0003 Å
b	15.1056 ± 0.0008 Å
c	15.2115 ± 0.0008 Å
α	61.996 ± 0.002°
β	80.39 ± 0.003°
γ	87.579 ± 0.002°
Cell volume	1319.97 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
279544 (current)	2022-11-24	cif/ Adding structures of 8106245 via cif-deposit CGI script.	8106245.cif