Information card for entry 4322823

Structure parameters

• Formula: C32 H48 Cl Mn N16
• Calculated formula: C32 H48 Cl Mn N16
• SMILES: [Mn]123(Cl)[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c(c5N(C)C)N(C)C)c(c2N(C)C)N(C)C)c(c3N(C)C)N(C)C)c(c6N(C)C)N(C)C
• Title of publication: Metal Ion Binding to Octakis(dimethylamino)porphyrazine: Core Coordination of Mn(III) and Peripheral Coordination of Pd(II)
• Authors of publication: David P. Goldberg; Antonio Garrido Montalban; Andrew J. P. White; David J. Williams; Anthony G. M. Barrett; Brian M. Hoffman
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 2873 - 2879
• a: 10.216 ± 0.006 Å
• b: 13.426 ± 0.008 Å
• c: 15.683 ± 0.014 Å
• α: 114.59 ± 0.05°
• β: 96.82 ± 0.06°
• γ: 101.87 ± 0.05°
• Cell volume: 1863 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.217
• Weighted residual factors for significantly intense reflections: 0.1831
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No