Crystallography Open Database

Information card for entry 2311242

Preview

Coordinates	2311242.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Oxo-<i>N</i>',2-diphenyl-2,3-dihydro-1<i>H</i>-pyrazole-4-carbohydrazide
Formula	C16 H14 N4 O2
Calculated formula	C16 H14 N4 O2
SMILES	O=C(NNc1ccccc1)C1=CNN(C1=O)c1ccccc1
Title of publication	3-Oxo-N',2-diphenyl-2,3-di-hydro-1H-pyrazole-4-carbohydrazide.
Authors of publication	Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Eman A.; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 7
Pages of publication	o819 - 20
a	8.4488 ± 0.0012 Å
b	11.5605 ± 0.0017 Å
c	14.642 ± 0.002 Å
α	90°
β	91.565 ± 0.002°
γ	90°
Cell volume	1429.6 ± 0.4 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	0.0569
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
245715 (current)	2019-12-25	cif/ Adding structures of 2311242 via cif-deposit CGI script.	2311242.cif