Information card for entry 2014354

Structure parameters

• Chemical name: trans-(12,12-dimethyl-1,4,7,10- tetraazacyclotetradecane)diisothiocyanatocobalt(III) tetraisothiocyanatozinc(II) ethanol solvate
• Formula: C32 H58 Co2 N16 O S8 Zn
• Calculated formula: C32 H58 Co2 N16 O S8 Zn
• SMILES: [Co]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC(C4)(C)C)(N=C=S)N=C=S.[Co]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC(C)(C)C4)(N=C=S)N=C=S.[Zn](N=C=S)(N=C=S)([N]#C[S-])[N]#C[S-].C(O)C
• Title of publication: A cobalt(III) compound of a 13-membered cyclic tetraamine: <i>trans</i>-(12,12-dimethyl-1,4,7,10-tetraazacyclotetradecane)diisothiocyanatocobalt(III) tetraisothiocyanatozinc(II) ethanol solvate
• Authors of publication: Neil F. Curtis; Kelly Flood; Ward T. Robinson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m78 - m80
• a: 9.9776 ± 0.0006 Å
• b: 14.0647 ± 0.0008 Å
• c: 19.586 ± 0.001 Å
• α: 70.511 ± 0.002°
• β: 82.199 ± 0.002°
• γ: 71.989 ± 0.002°
• Cell volume: 2462.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes