Crystallography Open Database

Information card for entry 1564197

Preview

Coordinates	1564197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 N2
Calculated formula	C19 H12 N2
SMILES	n1(c2ccccc2c2c1cccc2)c1ccc(cc1)C#N
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	8.1748 ± 0.0006 Å
b	8.6077 ± 0.0004 Å
c	20.3539 ± 0.0016 Å
α	91.552 ± 0.005°
β	91.094 ± 0.006°
γ	104.842 ± 0.005°
Cell volume	1383.43 ± 0.17 Å³
Cell temperature	110 ± 3 K
Ambient diffraction temperature	110 ± 3 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.199
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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