Crystallography Open Database

Information card for entry 8106417

Preview

Coordinates	8106417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 N5 O2
Calculated formula	C28 H19 N5 O2
SMILES	c1(ccccc1)n1c(C)c(c2c(cn(c3ccccc3)n2)C=C2C(=O)c3c(C2=O)cccc3)nn1
Title of publication	Crystal structure of 2-((3-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)methylene)-1H-indene-1,3(2H)-dione, C28H19N5O2
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Alamri, Mesfer; Kariuki, Benson M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	19 - 20
a	13.9896 ± 0.0009 Å
b	21.9561 ± 0.0014 Å
c	7.1643 ± 0.0005 Å
α	90°
β	91.782 ± 0.006°
γ	90°
Cell volume	2199.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1105
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
280146 (current)	2023-01-06	cif/ Adding structures of 8106417 via cif-deposit CGI script.	8106417.cif