Crystallography Open Database

Information card for entry 4125532

Preview

Coordinates	4125532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 Cr O2 P2
Calculated formula	C40 H38 Cr O2 P2
SMILES	[Cr]123456([P](CC(=C[c]71[cH]2[cH]3[cH]4[cH]5[c]67P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Planar-Chiral Phosphine-Olefin Ligands Exploiting a (Cyclopentadienyl)manganese(I) Scaffold To Achieve High Robustness and High Enantioselectivity.
Authors of publication	Kamikawa, Ken; Tseng, Ya-Yi; Jian, Jia-Hong; Takahashi, Tamotsu; Ogasawara, Masamichi
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	4
Pages of publication	1545 - 1553
a	8.189 ± 0.0005 Å
b	18.7027 ± 0.0011 Å
c	23.157 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3546.6 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
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	0.0539
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
193502 (current)	2017-03-04	cif/ Updating files of 4125531, 4125532 Original log message: Adding full bibliography for 4125531--4125532.cif.	4125532.cif
192586	2017-03-01	cif/ Adding structures of 4125532 via cif-deposit CGI script.	4125532.cif