Information card for entry 4310224

Structure parameters

• Formula: C28 H42 Co N8 O9
• Calculated formula: C28 H42 Co N8 O9
• SMILES: N(=O)(=O)[O-].[O]12CC[O]3[Co]45671[N](Cc1c(cccc1)[NH2]5)(CC[O]7CC[N]4(Cc1c(cccc1)[NH2]6)CC2)CC3.CC#N.N(=O)(=O)[O-].CC#N
• 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: 12.252 ± 0.017 Å
• b: 16.22 ± 0.02 Å
• c: 16.97 ± 0.02 Å
• α: 90°
• β: 92.4 ± 0.02°
• γ: 90°
• Cell volume: 3369 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No