Crystallography Open Database

Information card for entry 4124560

Preview

Coordinates	4124560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.5 H62 B F3 N O3 P2 Rh
Calculated formula	C43.5 H62 B F3 N O3 P2 Rh
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	30.455 ± 0.002 Å
b	14.138 ± 0.0011 Å
c	21.072 ± 0.0016 Å
α	90°
β	90.724 ± 0.001°
γ	90°
Cell volume	9072.3 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1582
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124560.cif
176428	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.	4124560.cif
159581	2015-10-05	cif/ Adding structures of 4124560 via cif-deposit CGI script.	4124560.cif