Crystallography Open Database

Information card for entry 4125200

Preview

Coordinates	4125200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 Co2 O4 P2 S Si
Calculated formula	C43 H42 Co2 O4 P2 S Si
SMILES	[Co]123([Co]4([P](c5ccccc5)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])([C]2(=[C]34[Si](C)(C)C)[C@H](Sc1ccccc1)CC)C#[O])(C#[O])C#[O]
Title of publication	Enantioconvergent Nucleophilic Substitution Reaction of Racemic Alkyne-Dicobalt Complex (Nicholas Reaction) Catalyzed by Chiral Brønsted Acid.
Authors of publication	Terada, Masahiro; Ota, Yusuke; Li, Feng; Toda, Yasunori; Kondoh, Azusa
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	34
Pages of publication	11038 - 11043
a	12.8244 ± 0.0009 Å
b	12.9947 ± 0.0009 Å
c	24.5725 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4095 ± 0.5 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	7
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	0.0362
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187920 (current)	2016-11-06	cif/ Updating files of 4125200 Original log message: Adding full bibliography for 4125200.cif.	4125200.cif
185897	2016-08-20	cif/ Adding structures of 4125200 via cif-deposit CGI script.	4125200.cif