Crystallography Open Database

Information card for entry 4513806

Preview

Coordinates	4513806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 Fe P S
Calculated formula	C31 H33 Fe P S
SMILES	[Fe]123456789[c]%10(CC=C(C[c]%115[cH]6[cH]7[cH]8[cH]9%11)C)[c]1([cH]2[cH]3[cH]4%10)P(=S)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
Title of publication	Kinetic Resolution of Planar-Chiral Ferrocenylphosphine Derivatives by Molybdenum-Catalyzed Asymmetric Ring-Closing Metathesis and Their Application in Asymmetric Catalysis
Authors of publication	Ogasawara, Masamichi; Arae, Sachie; Watanabe, Susumu; Nakajima, Kiyohiko; Takahashi, Tamotsu
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	1308
a	8.6051 ± 0.0005 Å
b	8.456 ± 0.0004 Å
c	18.6229 ± 0.001 Å
α	90°
β	96.947 ± 0.002°
γ	90°
Cell volume	1345.14 ± 0.12 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1841
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1916
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177381 (current)	2016-03-04	cif/ Updating files of 4513806 Original log message: Adding full bibliography for 4513806.cif.	4513806.cif
175166	2016-01-28	cif/ Adding structures of 4513806 via cif-deposit CGI script.	4513806.cif