Crystallography Open Database

Information card for entry 4125727

Preview

Coordinates	4125727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H37 Mn O2 P2
Calculated formula	C39 H37 Mn O2 P2
SMILES	[Mn]12345([P](c6ccccc6)(c6ccccc6)CC(=C[c]62[cH]4[cH]5[cH]3[c]16[P](c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C)(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	10.322 ± 0.002 Å
b	13.409 ± 0.003 Å
c	13.848 ± 0.003 Å
α	106.575 ± 0.003°
β	108.044 ± 0.003°
γ	95.5983 ± 0.0012°
Cell volume	1709.9 ± 0.6 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
193106 (current)	2017-03-04	cif/ Adding structures of 4125727 via cif-deposit CGI script.	4125727.cif