Crystallography Open Database

Information card for entry 4131588

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Coordinates	4131588.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	27
Formula	C76 H58 Cu2 O8 P4
Calculated formula	C76 H58 Cu2 O8 P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccc3c(c2c2c4c(ccc2[P](c2ccccc2)(c2ccccc2)[Cu]125[H][Cu]15([H]2)[P](c2ccccc2)(c2ccccc2)c2ccc5c(c2c2c6c(ccc2[P]1(c1ccccc1)c1ccccc1)OCO6)OCO5)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	21.5938 ± 0.0004 Å
b	21.5938 ± 0.0004 Å
c	17.8485 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8322.6 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	75
Hermann-Mauguin space group symbol	P 4
Hall space group symbol	P 4
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.2204
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
241765 (current)	2019-11-25	cif/ Adding structures of 4131588 via cif-deposit CGI script.	4131588.cif