Crystallography Open Database

Information card for entry 4120200

4120199 << 4120200 >> 4120201

Preview

Coordinates	4120200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H98 Cl2 O8 P2 Pt
Calculated formula	C90 H98 Cl2 O8 P2 Pt
SMILES	[Pt](Cl)(Cl)([P]1(OC([C@@H]2OC(O[C@H]2C(O1)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)(C)C)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1ccccc1)[P]1(OC([C@@H]2OC(O[C@H]2C(O1)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)(C)C)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1ccccc1
Title of publication	Scope and Mechanism of the Pt-Catalyzed Enantioselective Diboration of Monosubstituted Alkenes
Authors of publication	John R. Coombs; Fredrik Haeffner; Laura T. Kliman; James P. Morken
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	11222 - 11231
a	18.342 ± 0.005 Å
b	20.4 ± 0.006 Å
c	23.191 ± 0.007 Å
α	90°
β	113.17 ± 0.004°
γ	90°
Cell volume	7978 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178979 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/02.	4120200.cif
105843	2014-03-13	cif/ Adding structures of 4120200 via cif-deposit CGI script.	4120200.cif