Crystallography Open Database

Information card for entry 8106505

Preview

Coordinates	8106505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3
Calculated formula	C20 H17 N3
Title of publication	Crystal structure of 4-(1,3-dimethyl-2,3-dihydro-1H-perimidin-2-yl)benzonitrile, C20H17N3
Authors of publication	Zhang, Min; Yuan, Lin; Yuan, Xian-You; Li, Zhong-Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	2
Pages of publication	267 - 268
a	11.371 ± 0.011 Å
b	12.144 ± 0.012 Å
c	11.718 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	1618 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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