Information card for entry 4310226

Structure parameters

• Formula: C24 H36 Cl2 N4 Ni O11
• Calculated formula: C24 H36 Cl2 N4 Ni O11
• SMILES: [Ni]123456[O]7CC[O]2CC[N]3(CC[O]4CC[N]1(Cc1c(cccc1)[NH2]5)CC7)Cc1ccccc1[NH2]6.Cl(=O)(=O)(=O)[O-].Cl(=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: 18.122 ± 0.004 Å
• b: 12.746 ± 0.004 Å
• c: 12.378 ± 0.004 Å
• α: 90°
• β: 92.354 ± 0.017°
• γ: 90°
• Cell volume: 2856.7 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1113
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No