Crystallography Open Database

Information card for entry 4074905

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Structure parameters

Formula	C10 H24 B P
Calculated formula	C10 H24 B P
SMILES	[PH2]([BH3])[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
Title of publication	Chirality Breeding via Asymmetric Phosphination. Palladium-Catalyzed Diastereoselective Synthesis of a P-Stereogenic Phosphine
Authors of publication	Blank, Natalia F.; McBroom, Katherine C.; Glueck, David S.; Kassel, W. Scott; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	7
Pages of publication	1742
a	8.1069 ± 0.0006 Å
b	10.563 ± 0.0008 Å
c	14.6777 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1256.9 ± 0.16 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
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	0.047
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4074905.cif
178638	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/49.	4074905.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074905.cif
48952	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074905 via cif-deposit CGI script.	4074905.cif