Crystallography Open Database

Information card for entry 1568552

Preview

Coordinates	1568552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N O2 P S
Calculated formula	C29 H24 N O2 P S
SMILES	S(=O)(=O)(N=P1(C(=CC=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
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	11.1666 ± 0.0002 Å
b	17.1521 ± 0.0003 Å
c	12.847 ± 0.0002 Å
α	90°
β	103.054 ± 0.002°
γ	90°
Cell volume	2397.01 ± 0.07 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1568552.cif