Crystallography Open Database

Information card for entry 7112534

Preview

Coordinates	7112534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H98 Cl4 N4 O Pd2
Calculated formula	C83 H98 Cl4 N4 O Pd2
SMILES	[Pd]12([Cl][Pd]3([Cl]1)c1n(c([n+](c4c(cccc4C(C)C)C(C)C)c1c1c3cccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)c1c(n(c(c3ccccc3)[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c2cccc1.ClCCl.O(CC)CC
Title of publication	Abnormal N-heterocyclic carbene palladium complex: living catalyst for activation of aryl chlorides in Suzuki-Miyaura cross coupling.
Authors of publication	Sau, Samaresh Chandra; Santra, Subhankar; Sen, Tamal K.; Mandal, Swadhin K.; Koley, Debasis
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	4
Pages of publication	555 - 557
a	16.3712 ± 0.0018 Å
b	23.523 ± 0.003 Å
c	39.955 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	15387 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112534.cif
110806	2014-04-20	cif/ Adding structures of 7112533, 7112534 via cif-deposit CGI script.	7112534.cif