Crystallography Open Database

Information card for entry 4027204

Preview

Coordinates	4027204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H38 Br N2 P Pd
Calculated formula	C45 H38 Br N2 P Pd
SMILES	[Pd]1(Br)([P](c2c(cccc2)C=[N]1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c2ccccc2ccc1
Title of publication	Phosphino Hydrazones as Suitable Ligands in the Asymmetric Suzuki-Miyaura Cross-Coupling
Authors of publication	Abel Ros; Beatriz Estepa; Antonio Bermejo; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4740 - 4750
a	11.0621 ± 0.0005 Å
b	17.185 ± 0.0007 Å
c	19.0239 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3616.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0719
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027204.cif
81272	2013-04-14	cif/ Adding structures of 4027204 via cif-deposit CGI script.	4027204.cif