Crystallography Open Database

Information card for entry 7234249

Preview

Coordinates	7234249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H48 Cl4 N3 O4 P3
Calculated formula	C59 H48 Cl4 N3 O4 P3
SMILES	P(=O)(c1c(c2nc(nc(n2)c2c(P(=O)(c3ccccc3)c3ccccc3)cccc2)c2c(P(=O)(c3ccccc3)c3ccccc3)cccc2)cccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.O
Title of publication	Triazine-phosphine oxide electron transporter for ultralow-voltage-driven sky blue PHOLEDs
Authors of publication	Jilin Jia; Liping Zhu; Ying Wei; Zhongbin Wu; Hui Xu; Dongxue Ding; Runfeng Chen; Dongge Ma; Wei Huang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	4890 - 4902
a	11.563 ± 0.0004 Å
b	25.52 ± 0.0007 Å
c	18.8834 ± 0.0005 Å
α	90°
β	100.77 ± 0.003°
γ	90°
Cell volume	5474.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.255
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
297561 (current)	2025-02-01	cif/7 Fixing Z values and formulae	7234249.cif
218933	2019-09-30	cif/ Adding structures of 7234249 via cif-deposit CGI script.	7234249.cif