Crystallography Open Database

Information card for entry 7052401

Preview

Coordinates	7052401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H54 Cd2 N28 O12
Calculated formula	C90 H54 Cd2 N28 O12
SMILES	c1cccc(c2c3c(c4[n]([Cd]567([n]8c4cccc8)([n]4ccccc4c4c8c(c(c9ccccn9)n[n]74)cc4c7c9[n]([Cd]%10%11%12([n]%13c(c%14c(c(c%15ccccn%15)n%13)cc%13c(nnc(c%13c%14)c%13ncccc%13)c%13ncccc%13)c%13[n]%10cccc%13)(ON(=O)=[O]%11)([O]=N(=O)O%12)[n]7nc(c4c8)c4ccccn4)cccc9)(ON(=O)=[O]5)[O]=N(=O)O6)n2)cc2c(c3)c(nnc2c2ncccc2)c2ncccc2)n1
Title of publication	Synthesis of pyridazinyl ligands for multimetallic complexes
Authors of publication	Frédéric Thébault; Alexander J. Blake; Claire Wilson; Neil R. Champness; Martin Schröder
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	10
Pages of publication	1498
a	10.7406 ± 0.0004 Å
b	21.5613 ± 0.001 Å
c	16.7294 ± 0.0008 Å
α	90°
β	99.066 ± 0.003°
γ	90°
Cell volume	3825.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.168
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180078 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24.	7052401.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052401.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052401.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.	7052401.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052401.cif