Crystallography Open Database

Information card for entry 1513875

Preview

Coordinates	1513875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H66 Cl2 O19 P4 Rh2
Calculated formula	C70 H61 Cl2 O19 P4 Rh2
SMILES	[Rh]1234([Rh]([OH2])([O]=P5(O1)Oc1cccc6CCC7(c16)CCc1cccc(O5)c71)(OP1(=[O]2)Oc2cccc5CCC6(c25)CCc2cccc(O1)c62)([O]=P1(O3)Oc2cccc3CCC5(CCc6cccc(O1)c56)c23)OP1(=[O]4)Oc2cccc3CCC4(c23)CCc2cccc(O1)c42)OC.ClCCl.O
Title of publication	Highly enantioselective S‒H bond insertion cooperatively catalyzed by dirhodium complexes and chiral spiro phosphoric acids
Authors of publication	Xu, Bin; Zhu, Shou-Fei; Zhang, Zhi-Chao; Yu, Zhi-Xiang; Ma, Yi; Zhou, Qi-Lin
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1442
a	16.527 ± 0.003 Å
b	18.866 ± 0.004 Å
c	26.157 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8156 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0514
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513875.cif
107095	2014-03-17	cif/ Adding structures of 1513871, 1513872, 1513873, 1513874, 1513875 via cif-deposit CGI script.	1513875.cif