Crystallography Open Database

Information card for entry 1564198

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Coordinates	1564198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H11 Br N2
Calculated formula	C19 H11 Br N2
SMILES	Brc1c(C#N)ccc(n2c3c(c4c2cccc4)cccc3)c1
Title of publication	Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding
Authors of publication	Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
a	7.9695 ± 0.0002 Å
b	8.9845 ± 0.0003 Å
c	20.8803 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1495.07 ± 0.08 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	192.99 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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