Crystallography Open Database

Information card for entry 4064111

Preview

Coordinates	4064111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 Cl4 N4 O2 P2 Pd
Calculated formula	C27 H34 Cl4 N4 O2 P2 Pd
SMILES	[Pd](Cl)(Cl)([P](O)(c1nccn1c1ccccc1)C(C)(C)C)[P](O)(c1n(ccn1)c1ccccc1)C(C)(C)C.ClCCl
Title of publication	Preparation of New Buchwald-Type Secondary Phosphine Oxide Ligands and Applications in Suzuki−Miyaura Reactions
Authors of publication	Hu, Dan-Fu; Weng, Chia-Ming; Hong, Fung-E
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	5
Pages of publication	1139
a	10.0071 ± 0.0004 Å
b	13.965 ± 0.0005 Å
c	14.1585 ± 0.0006 Å
α	64.689 ± 0.004°
β	78.257 ± 0.004°
γ	83.434 ± 0.003°
Cell volume	1750.42 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.2117
Weighted residual factors for all reflections included in the refinement	0.2176
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4064111.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064111.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064111.cif
32785	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064109, 4064110, 4064111, 4064112, 4064113, 4064114 via cif-deposit CGI script.	4064111.cif