Crystallography Open Database

Information card for entry 4507147

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Coordinates	4507147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H64 B F25 N P2 Rh
Calculated formula	C63 H64 B F25 N P2 Rh
Title of publication	Exploring Small Bite-Angle Ligands for the Rhodium-Catalyzed Intermolecular Hydroacylation of β-S-Substituted Aldehydes with 1-Octene and 1-Octyne
Authors of publication	Pernik, Indrek; Hooper, Joel F.; Chaplin, Adrian B.; Weller, Andrew S.; Willis, Michael C.
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	12
Pages of publication	2779
a	13.8162 ± 0.0001 Å
b	18.0951 ± 0.0001 Å
c	26.4511 ± 0.0003 Å
α	90°
β	92.0377 ± 0.0003°
γ	90°
Cell volume	6608.74 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.078
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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