Crystallography Open Database

Information card for entry 1565898

Preview

Coordinates	1565898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br N
Calculated formula	C13 H8 Br 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	9.4587 ± 0.0013 Å
b	14.6067 ± 0.0016 Å
c	15.293 ± 0.002 Å
α	90°
β	98.149 ± 0.005°
γ	90°
Cell volume	2091.6 ± 0.5 Å³
Cell temperature	159 ± 2 K
Ambient diffraction temperature	159 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	0.0395
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.347
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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