Crystallography Open Database

Information card for entry 1568291

Preview

Coordinates	1568291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl2 N P
Calculated formula	C20 H18 Cl2 N P
SMILES	P(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(cc1)N(C)C
Title of publication	Manipulating D-A interaction to achieve stable photoinduced organic radicals in triphenylphosphine crystals.
Authors of publication	Tang, Chunlin; Song, Lijuan; Zhou, Kang; Ren, Peng; Zhao, Engui; He, Zikai
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	7
Pages of publication	1871 - 1877
a	9.69861 ± 0.00012 Å
b	9.76722 ± 0.00015 Å
c	20.1618 ± 0.0003 Å
α	90°
β	98.7984 ± 0.0012°
γ	90°
Cell volume	1887.42 ± 0.05 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0512
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281381 (current)	2023-03-04	cif/ Updating files of 1568291, 1568292, 1568293, 1568294, 1568295 Original log message: Adding full bibliography for 1568291--1568295.cif.	1568291.cif
280419	2023-01-19	cif/ Adding structures of 1568291, 1568292, 1568293, 1568294, 1568295 via cif-deposit CGI script.	1568291.cif