Crystallography Open Database

Information card for entry 1565118

Preview

Coordinates	1565118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H19 Cl N2
Calculated formula	C30 H19 Cl N2
SMILES	Clc1c(n2c3ccccc3c3ccccc23)cccc1n1c2ccccc2c2ccccc12
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	9.2641 ± 0.0005 Å
b	14.4485 ± 0.0008 Å
c	25.7528 ± 0.0014 Å
α	89.128 ± 0.002°
β	88.531 ± 0.002°
γ	81.574 ± 0.002°
Cell volume	3408.5 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.153
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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	1565118.cif
270293	2021-11-04	cif/ Adding structures of 1565118 via cif-deposit CGI script.	1565118.cif