Crystallography Open Database

Information card for entry 4337732

Preview

Coordinates	4337732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H59 Cl Co N6 O
Calculated formula	C48 H59 Cl Co N6 O
SMILES	[Co]123Oc4c(C[N]1(CCN1C=2N(C=C1)c1c(cc(cc1C)C)C)CCN1C=3N(C=C1)c1c(cc(cc1C)C)C)cc(cc4C12CC3CC(CC(C1)C3)C2)C.[Cl-].N#CC
Title of publication	Synthesis and characterization of divalent manganese, iron, and cobalt complexes in tripodal phenolate/n-heterocyclic carbene ligand environments.
Authors of publication	Käß, Martina; Hohenberger, Johannes; Adelhardt, Mario; Zolnhofer, Eva M.; Mossin, Susanne; Heinemann, Frank W.; Sutter, Jörg; Meyer, Karsten
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	5
Pages of publication	2460 - 2470
a	9.7911 ± 0.0003 Å
b	11.4573 ± 0.0007 Å
c	40.34 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4525.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4337732.cif
107713	2014-03-22	cif/ Adding structures of 4337726, 4337727, 4337728, 4337729, 4337730, 4337731, 4337732, 4337733, 4337734, 4337735, 4337736, 4337737, 4337738, 4337739, 4337740, 4337741, 4337742, 4337743 via cif-deposit CGI script.	4337732.cif