Crystallography Open Database

Information card for entry 1564199

Preview

Coordinates	1564199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H11 Cl N2
Calculated formula	C19 H11 Cl N2
SMILES	Clc1cc(n2c3ccccc3c3ccccc23)ccc1C#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	7.9074 ± 0.0003 Å
b	8.8869 ± 0.0003 Å
c	20.9156 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1469.79 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0383
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1564199.html