Crystallography Open Database

Information card for entry 4311985

4311984 << 4311985 >> 4311986

Preview

Coordinates	4311985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 Cl2 N6 O2 Pd2 S6
Calculated formula	C30 H44 Cl2 N6 O2 Pd2 S6
SMILES	C1CNC2c3c4[Pd]([S]=2)([S]=C(c4ccc3)NCCN(CCNC2c3c4[Pd]([S]=2)([S]=C(c4ccc3)NCCN1C)Cl)C)Cl.CS(C)=O.CS(C)=O
Title of publication	Ditopic Double Pincer Palladacycle Catalyst for C-C Coupling
Authors of publication	Md. Alamgir Hossain; Simone Lucarini; Douglas Powell; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7275 - 7277
a	11.3723 ± 0.0012 Å
b	8.4284 ± 0.0009 Å
c	19.977 ± 0.002 Å
α	90°
β	93.289 ± 0.002°
γ	90°
Cell volume	1911.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179158 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19.	4311985.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311985.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311985.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311985.cif
3487	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4311985 via cif-deposit CGI script.	4311985.cif