Information card for entry 7012779

Structure parameters

• Formula: C14 H31 Cl3 N4 O2
• Calculated formula: C14 H31 Cl3 N4 O2
• SMILES: [Cl-].[Cl-].[Cl-].c12c(cccc1)C[NH2+]CCNCC[NH2+]CC[NH2+]C2.O.O
• Title of publication: Metal complexes of a tetraazacyclophane: solution and molecular modelling studies
• Authors of publication: Antunes, Patrícia; Campello, Paula M.; Delgado, Rita; Drew, Michael G. B.; Félix, Vítor; Santos, Isabel
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1852
• a: 10.264 ± 0.011 Å
• b: 16.02 ± 0.017 Å
• c: 12.105 ± 0.013 Å
• α: 90°
• β: 94.14 ± 0.01°
• γ: 90°
• Cell volume: 1985 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1235
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No