Crystallography Open Database

Information card for entry 7112533

Preview

Coordinates	7112533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H98 Br2 Cl2 N4 O Pd2
Calculated formula	C83 H98 Br2 Cl2 N4 O Pd2
SMILES	[Pd]12([Br][Pd]3(c4c(cccc4)c4c3[n+](c(n4c3c(C(C)C)cccc3C(C)C)c3ccccc3)c3c(cccc3C(C)C)C(C)C)[Br]1)c1n(c([n+](c1c1c2cccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C.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	16.4356 ± 0.0011 Å
b	23.377 ± 0.0016 Å
c	40.098 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	15406.3 ± 1.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0578
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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.	7112533.cif
110806	2014-04-20	cif/ Adding structures of 7112533, 7112534 via cif-deposit CGI script.	7112533.cif