Crystallography Open Database

Information card for entry 1571409

Preview

Coordinates	1571409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H31 P S
Calculated formula	C40 H31 P S
SMILES	P(c1ccccc1)(c1c(c2c(Sc3ccc(cc3)C)ccc3c2cccc3)c2c(cc1)cccc2)c1c(cccc1)C
Title of publication	Palladium-catalyzed regio- and stereo-selective phosphination of cyclic biarylsulfonium salts to access atropoisomeric phosphines.
Authors of publication	Sun, Jinghui; Yan, Yifei; Chen, Xuanxuan; Huang, Zhiwei; Huang, Yinhua
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	18
Pages of publication	6943 - 6948
a	8.1621 ± 0.0003 Å
b	11.298 ± 0.0004 Å
c	16.5498 ± 0.0006 Å
α	90°
β	94.61 ± 0.002°
γ	90°
Cell volume	1521.21 ± 0.1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
292911 (current)	2024-07-05	cif/ Updating files of 1571408, 1571409, 1571410 Original log message: Adding full bibliography for 1571408--1571410.cif.	1571409.cif
291145	2024-04-10	cif/ Adding structures of 1571408, 1571409, 1571410 via cif-deposit CGI script.	1571409.cif