Crystallography Open Database

Information card for entry 4321669

Preview

Coordinates	4321669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H80 Co N6 O8
Calculated formula	C73 H64 Co N6 O8
SMILES	[Co]123([n]4c5=C6c7ccc(C8=c9ccc(C%10=c%11ccc(=C(c4cc5)c4ccccc4OCCCOc4c(cc(c(c4)OCCCOc4c6cccc4)OCCCOc4c8cccc4)OCCCOc4c%10cccc4)n1%11)[n]29)n37)[n]1ccn(c1)C.c1(ccccc1)C
Title of publication	Syntheses and Structural Characterization of the (OCnOPor) Capped Porphyrins: Co(OC2OPor).CH2Cl2, Co(OC2OPor)(NO)out.0.46CHCl3, Co(OC3OPor).CHCl3, and Co(OC3OPor)(MeIm).3C7H8
Authors of publication	Paul G. Jene; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5796 - 5802
a	16.49 ± 0.001 Å
b	22.324 ± 0.002 Å
c	17.257 ± 0.001 Å
α	90°
β	92.437 ± 0.001°
γ	90°
Cell volume	6346.9 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.71
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
179319 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/16.	4321669.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321669.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321669.cif
19433	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321669 via cif-deposit CGI script.	4321669.cif