Crystallography Open Database

Information card for entry 1568548

Preview

Coordinates	1568548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 Cl N O2 P S
Calculated formula	C26 H19 Cl N O2 P S
SMILES	ClS(=O)(=O)N=P1(C(=C(c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Facile modification of phosphole-based aggregation-induced emission luminogens with sulfonyl isocyanates
Authors of publication	König, Nils; Godínez-Loyola, Yokari; Yang, Fangshun; Laube, Christian; Laue, Michael; Lönnecke, Peter; Strassert, Cristian A.; Hey-Hawkins, Evamarie
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	9
Pages of publication	2267 - 2274
a	15.6906 ± 0.0003 Å
b	14.9491 ± 0.0003 Å
c	18.9271 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4439.55 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0812
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
281227 (current)	2023-03-02	cif/ Adding structures of 1568547, 1568548, 1568549, 1568550, 1568551, 1568552, 1568553, 1568554, 1568555 via cif-deposit CGI script.	1568548.cif