Crystallography Open Database

Information card for entry 1565116

Preview

Coordinates	1565116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H19 Cl N2
Calculated formula	C30 H19 Cl N2
SMILES	Clc1cc(n2c3ccccc3c3ccccc23)cc(n2c3ccccc3c3ccccc23)c1
Title of publication	Manipulating the Position of Triplet Chromophores To Achieve a Dynamic Photoactivated Ultralong Organic Phosphorescence Effect
Authors of publication	Wu, Ni; Xiao, Hui; Lou, Yuheng; Han, Mingxi; Guo, Zhiyong; Zhan, Hongbing
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	41
Pages of publication	22848 - 22855
a	9.2405 ± 0.0008 Å
b	29.612 ± 0.002 Å
c	16.2931 ± 0.0013 Å
α	90°
β	96.573 ± 0.003°
γ	90°
Cell volume	4429 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.128
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1565116.cif
270291	2021-11-04	cif/ Adding structures of 1565116 via cif-deposit CGI script.	1565116.cif