Crystallography Open Database

Information card for entry 1550645

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Structure parameters

Chemical name	1-(4-Fluorophenyl)-5-methyl-<i>N</i>'-{1-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethylidene}-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
Formula	C22 H21 F N8 O
Calculated formula	C22 H21 F N8 O
SMILES	c1(ccc(cc1)n1c(c(C(=O)N/N=C(C)/c2c(C)n(c3ccc(cc3)C)nn2)nn1)C)F
Title of publication	1-(4-Fluorophenyl)-5-methyl-<i>N</i>'-{1-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethylidene}-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Yousif, Emad; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	x190261
a	12.2574 ± 0.001 Å
b	7.6912 ± 0.0008 Å
c	22.821 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2151.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550645.cif 1550645.hkl
213812	2019-02-23	cif/ hkl/ Adding structures of 1550645 via cif-deposit CGI script.	1550645.cif 1550645.hkl