Crystallography Open Database

Information card for entry 1568292

Preview

Coordinates	1568292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cl3 P
Calculated formula	C18 H12 Cl3 P
SMILES	P(c1cc(Cl)ccc1)(c1cc(Cl)ccc1)c1cc(Cl)ccc1
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	15.839 ± 0.0004 Å
b	10.3662 ± 0.0003 Å
c	19.8011 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3251.15 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 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.	1568292.cif
280419	2023-01-19	cif/ Adding structures of 1568291, 1568292, 1568293, 1568294, 1568295 via cif-deposit CGI script.	1568292.cif