Crystallography Open Database

Information card for entry 1565899

Preview

Coordinates	1565899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br N
Calculated formula	C13 H8 Br N
SMILES	Brc1ccc(cc1)c1ccc(cc1)C#N
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	9.4825 ± 0.0004 Å
b	14.6148 ± 0.0005 Å
c	15.3482 ± 0.0006 Å
α	90°
β	98.097 ± 0.002°
γ	90°
Cell volume	2105.82 ± 0.14 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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