Crystallography Open Database

Information card for entry 4302582

Preview

Coordinates	4302582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H76 Cu N12 O12 S4
Calculated formula	C76 H60 Cu N12 O12 S4
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Cu]([n]78)(n56)[n]34)c1ccc(cc1)S(=O)(=O)N(C)Cc1ccncc1)c1ccc(cc1)S(=O)(=O)N(C)Cc1ccncc1)c1ccc(S(=O)(=O)N(C)Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N(C)Cc2ccncc2)cc1.CO.CO.CO.CO
Title of publication	New Porphyrins Bearing Pyridyl Peripheral Groups Linked by Secondary or Tertiary Sulfonamide Groups: Synthesis and Structural Characterization
Authors of publication	Janet Manono; Patricia A. Marzilli; Frank R. Fronczek; Luigi G. Marzilli
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	5626 - 5635
a	13.53 ± 0.004 Å
b	12.967 ± 0.004 Å
c	21.02 ± 0.007 Å
α	90°
β	97.227 ± 0.014°
γ	90°
Cell volume	3659 ± 2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
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	0.151
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.243
Weighted residual factors for all reflections included in the refinement	0.28
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179063 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/25.	4302582.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302582.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302582.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.	4302582.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302582.cif