Crystallography Open Database

Information card for entry 4131587

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Coordinates	4131587.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	16
Formula	C74 H104 B Cu O8 P2
Calculated formula	C74 H104 B Cu O8 P2
SMILES	c1(cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)[P]1(c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)c2ccc3c(c2c2c4c(ccc2[P](c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)(c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)[Cu]21[H][BH2][H]2)OCO4)OCO3
Title of publication	Mechanistic Studies of Copper-Catalyzed Asymmetric Hydroboration of Alkenes.
Authors of publication	Xi, Yumeng; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	36
Pages of publication	12758 - 12772
a	19.5026 ± 0.0011 Å
b	26.0918 ± 0.0016 Å
c	35.42 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	18023.7 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0547
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
241764 (current)	2019-11-25	cif/ Adding structures of 4131587 via cif-deposit CGI script.	4131587.cif