Crystallography Open Database

Information card for entry 4113440

Preview

Coordinates	4113440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 B O P3 Pd
Calculated formula	C42 H46 B O P3 Pd
SMILES	[Pd]1([P]([C@H]([C@@H]([P]1(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1)([P@@]([BH3])(C)c1ccccc1)c1c(cccc1)OC
Title of publication	Stereochemistry of Palladium-Mediated Synthesis of PAMP-BH3: Retention of Configuration at P in Formation of Pd-P and P-C Bonds
Authors of publication	Jillian R. Moncarz; Tim J. Brunker; David S. Glueck; Roger D. Sommer; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	1180 - 1181
a	9.9307 ± 0.0014 Å
b	15.139 ± 0.002 Å
c	13.712 ± 0.002 Å
α	90°
β	107.892 ± 0.003°
γ	90°
Cell volume	1961.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1501
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178905 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/34.	4113440.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113440.cif
66673	2012-09-12	cif/ Adding structures of 4113440 via cif-deposit CGI script.	4113440.cif