Crystallography Open Database

Information card for entry 4509287

Preview

Coordinates	4509287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H38 Co N9
Calculated formula	C55 H38 Co N9
SMILES	n12[Co]34([n]5c(=C(c6ccc(cc6)C#N)c2ccc1)ccc5)([n]1c(=C(c2cccn42)c2ccc(cc2)C#N)ccc1)[n]1c(ccc1)=C(c1cccn31)c1ccc(C#N)cc1.Cc1ccccc1
Title of publication	Metallotectons: Comparison of Molecular Networks Built from Racemic and Enantiomerically Pure Tris(dipyrrinato)cobalt(III) Complexes
Authors of publication	Telfer, Shane G.; Wuest, James D.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	4
Pages of publication	1923
a	18.9386 ± 0.0006 Å
b	20.1206 ± 0.0007 Å
c	23.2877 ± 0.0008 Å
α	90°
β	98.112 ± 0.001°
γ	90°
Cell volume	8785.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1249
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179628 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92.	4509287.cif
97206	2014-01-29	cif/ Adding structures of 4509286, 4509287, 4509288, 4509289, 4509290, 4509291 via cif-deposit CGI script.	4509287.cif