Crystallography Open Database

Information card for entry 4124561

Preview

Coordinates	4124561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H53 B Cl O3 P2 Rh
Calculated formula	C33 H53 B Cl O3 P2 Rh
SMILES	[RhH]12([P](c3cccc4c3[O]2c2c(C4(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(Cl)B1OC(C)(C)C(O1)(C)C
Title of publication	Conclusive Evidence on the Mechanism of the Rhodium-Mediated Decyanative Borylation.
Authors of publication	Esteruelas, Miguel A.; Oliván, Montserrat; Vélez, Andrea
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	38
Pages of publication	12321 - 12329
a	19.018 ± 0.0017 Å
b	9.5701 ± 0.0009 Å
c	19.2725 ± 0.0018 Å
α	90°
β	92.9 ± 0.001°
γ	90°
Cell volume	3503.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124561.cif
159582	2015-10-05	cif/ Adding structures of 4124561 via cif-deposit CGI script.	4124561.cif