Crystallography Open Database

Information card for entry 4339654

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Coordinates	4339654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 Co I4 N4 O4
Calculated formula	C28 H30 Co I4 N4 O4
SMILES	OC.[Co]1234([n]5ccccc5C[NH]1Cc1cc(I)cc(I)c1O3)[n]1ccccc1C[NH]2Cc1cc(I)cc(I)c1O4.OC
Title of publication	Archetypical modeling and amphiphilic behavior of cobalt(II)-containing soft-materials with asymmetric tridentate ligands.
Authors of publication	Shakya, Rajendra; Hindo, Sarmad Sahiel; Wu, Libo; Allard, Marco M.; Heeg, Mary Jane; Hratchian, Hrant P.; McGarvey, Bruce R.; da Rocha, Sandro R. P.; Verani, Claudio N.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9808 - 9818
a	12.5495 ± 0.0005 Å
b	11.1716 ± 0.0004 Å
c	12.3229 ± 0.0004 Å
α	90°
β	97.435 ± 0.001°
γ	90°
Cell volume	1713.12 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0233
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179499 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96.	4339654.cif
117451	2014-06-15	cif/ Adding structures of 4339654 via cif-deposit CGI script.	4339654.cif