Crystallography Open Database

Information card for entry 4308236

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Coordinates	4308236.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(IPr)Cu(SPh)
Formula	C36.5 H45 Cu N2 S
Calculated formula	C33 H41 Cu N2 S
SMILES	[Cu](Sc1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Addition of S-H Bonds across Electron-Deficient Olefins Catalyzed by Well-Defined Copper(I) Thiolate Complexes
Authors of publication	Samuel A. Delp; Colleen Munro-Leighton; Laurel A. Goj; Magaly A. Ramírez; T. Brent Gunnoe; Jeffrey L. Petersen; Paul D. Boyle
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2365 - 2367
a	9.8888 ± 0.0005 Å
b	17.0894 ± 0.001 Å
c	20.8855 ± 0.0012 Å
α	82.285 ± 0.001°
β	83.321 ± 0.001°
γ	89.663 ± 0.001°
Cell volume	3473.7 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	0.89
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4308231
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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