Information card for entry 4310225

Structure parameters

• Formula: C24 H38 N6 Ni O10
• Calculated formula: C24 H38 N6 Ni O10
• SMILES: [Ni]123456[O]7CC[N]1(Cc1ccccc1[NH2]4)CC[O]5CC[N]3(CC[O]2CC7)Cc1c([NH2]6)cccc1.O=N(=O)[O-].N(=O)(=O)[O-].O
• 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: 15.8519 ± 0.0015 Å
• b: 12.5941 ± 0.0012 Å
• c: 28.328 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5655.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No