Crystallography Open Database

Information card for entry 1553121

Preview

Coordinates	1553121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H34 Cl3 P Pd S
Calculated formula	C35 H34 Cl3 P Pd S
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccccc2c2c(cccc2[S](C(C)(C)C)[Pd]1(Cl)Cl)Cl.c1(ccccc1)C
Title of publication	Atroposelective synthesis of axially chiral P,S-ligands based on arynes
Authors of publication	Berthelot-Bréhier, Anaïs; Panossian, Armen; Colobert, Françoise; Leroux, Frédéric R.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	6
Pages of publication	634
a	11.8312 ± 0.0003 Å
b	15.3726 ± 0.0006 Å
c	17.795 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3236.49 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
233613 (current)	2019-11-23	cif/ Adding structures of 1553119, 1553120, 1553121 via cif-deposit CGI script.	1553121.cif