Crystallography Open Database

Information card for entry 4332261

Preview

Coordinates	4332261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H122 Co2 N4 O9
Calculated formula	C96 H114 Co2 N4 O8
SMILES	[Co]123(Oc4cc(cc(c4O1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1O2)C(C)(C)C)C(C)(C)C)[n]1ccccc1c1[n]3cc(cc1)c1ccc(cc1)c1ccc2[n]([Co]34(Oc5cc(cc(c5O3)C(C)(C)C)C(C)(C)C)(Oc3cc(cc(c3O4)C(C)(C)C)C(C)(C)C)[n]3c2cccc3)c1.Cc1ccccc1.Cc1ccccc1
Title of publication	Testing Bridge-Mediated Differences in Dinuclear Valence Tautomeric Behavior
Authors of publication	Bin-Salamon, Sofi; Brewer, Scott H.; Depperman, Ezra C.; Franzen, Stefan; Kampf, Jeff W.; Kirk, Martin L.; Kumar, R. Krishna; Lappi, Simon; Peariso, Katrina; Preuss, Kathryn E.; Shultz, David A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	11
Pages of publication	4461 - 4467
a	16.862 ± 0.003 Å
b	26.337 ± 0.005 Å
c	26.737 ± 0.005 Å
α	90°
β	124.136 ± 0.003°
γ	90°
Cell volume	9828 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1612
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179425 (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 4/33/22.	4332261.cif
98199	2014-01-29	cif/ Adding structures of 4332261 via cif-deposit CGI script.	4332261.cif