Information card for entry 2013714

Structure parameters

• Chemical name: trans-chloro(6-methyl-1,4,8,11-tetraazacyclotetradecane-6-amine)cobalt(III) tetrachlorozincate(II)
• Formula: C11 H27 Cl5 Co N5 Zn
• Calculated formula: C11 H27 Cl5 Co N5 Zn
• SMILES: C1C[NH]2CC3(C[NH]4CC[NH]5CCC[NH]1[Co]245(Cl)[NH2]3)C.[Zn](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Geometric isomers of chloro(6-methyl-1,4,8,11-tetraazacyclotetradecane-6-amine)cobalt(III) tetrachlorozincate(II)
• Authors of publication: Bernhardt, Paul V.; Macpherson, Brendan P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: m467 - m470
• a: 11.9431 ± 0.0009 Å
• b: 12.167 ± 0.001 Å
• c: 13.967 ± 0.0007 Å
• α: 90°
• β: 99.165 ± 0.007°
• γ: 90°
• Cell volume: 2003.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.061
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes