Crystallography Open Database

Information card for entry 1565897

Preview

Coordinates	1565897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 F N
Calculated formula	C13 H8 F N
SMILES	N#Cc1ccc(c2ccc(F)cc2)cc1
Title of publication	Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives
Authors of publication	Xie, Ning; Yu, Hanbo; Wang, Jiaxuan; Li, Zhiqiang; Wei, Jinbei; Wang, Yue
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	49
Pages of publication	27489 - 27496
a	11.7566 ± 0.0005 Å
b	7.5793 ± 0.0003 Å
c	22.5745 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2011.54 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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