Crystallography Open Database

Information card for entry 1548891

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Structure parameters

Common name	(N<i>Z</i>)-<i>N</i>-[(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)methylidene]- <i>N</i>- oxidoanilinium
Chemical name	(<i>Z</i>)-1-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-<i>N</i>-phenylmethanimine <i>N</i>-oxide
Formula	C22 H17 N3 O
Calculated formula	C22 H17 N3 O
SMILES	O=N(=Cc1c(nn(c1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	(<i>Z</i>)-1-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-<i>N</i>-phenylmethanimine <i>N</i>-oxide
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Said, Awad I.; Hawaiz, Farouq E.; Elgarhy, Sahar M. I.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	2
Pages of publication	x180208
a	9.1084 ± 0.0008 Å
b	10.8314 ± 0.0009 Å
c	17.2226 ± 0.0014 Å
α	90°
β	94.06 ± 0.003°
γ	90°
Cell volume	1694.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548891.cif 1548891.hkl
206303	2018-02-08	cif/ hkl/ Adding structures of 1548891 via cif-deposit CGI script.	1548891.cif 1548891.hkl