Information card for entry 4310223

Structure parameters

• Formula: C28 H42 Mn N8 O9
• Calculated formula: C28 H42 Mn N8 O9
• SMILES: c12ccccc1[NH2][Mn]13456[N]7(CC[O]1CC[O]6CC[N]3(Cc1ccccc1[NH2]4)CC[O]5CC7)C2.N(=O)(=O)[O-].C(#N)C.N(=O)(=O)[O-].C(#N)C
• Title of publication: Electronic Structure Study of Seven-Coordinate First-Row Transition Metal Complexes Derived from 1,10-Diaza-15-crown-5: A Successful Marriage of Theory with Experiment
• Authors of publication: Carlos Platas-Iglesias; Lea Vaiana; David Esteban-Gómez; Fernando Avecilla; José Antonio Real; Andrés de Blas; Teresa Rodríguez-Blas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9704 - 9713
• a: 12.225 ± 0.002 Å
• b: 16.126 ± 0.003 Å
• c: 16.872 ± 0.003 Å
• α: 90°
• β: 91.996 ± 0.004°
• γ: 90°
• Cell volume: 3324.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1795
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No