Crystallography Open Database

Information card for entry 7118110

Preview

Coordinates	7118110.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2-Pyridyl)-3,4,5-triphenyl-1H-pyrazole
Formula	C26 H19 N3
Calculated formula	C26 H19 N3
SMILES	c1(nn(c2ccccn2)c(c2ccccc2)c1c1ccccc1)c1ccccc1
Title of publication	AIEE phenomenon: tetraaryl vs. triaryl pyrazoles
Authors of publication	Sayani Mukherjee; P. S. Salini; A. Srinivasan; S Peruncheralathan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	17148
a	9.7331 ± 0.0003 Å
b	9.7771 ± 0.0003 Å
c	10.5392 ± 0.0003 Å
α	90°
β	90.204 ± 0.002°
γ	90°
Cell volume	1002.92 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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