Information card for entry 4339477

Structure parameters

• Formula: C26 H36 Cl2 N6 Ni O12
• Calculated formula: C26 H36 Cl2 N6 Ni O12
• SMILES: [Ni]12345[O]6CC[N]3(Cc3[n]4c4ccccc4[nH]3)CCOCC[N]2(CC[O]1CC6)Cc1[n]5c2ccccc2[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Seven-coordination versus six-coordination in divalent first-row transition-metal complexes derived from 1,10-diaza-15-crown-5.
• Authors of publication: Vaiana, Lea; Regueiro-Figueroa, Martín; Mato-Iglesias, Marta; Platas-Iglesias, Carlos; Esteban-Gómez, David; de Blas, Andrés; Rodríguez-Blas, Teresa
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 8271 - 8282
• a: 11.4318 ± 0.0003 Å
• b: 17.0988 ± 0.0004 Å
• c: 15.6524 ± 0.0004 Å
• α: 90°
• β: 92.266 ± 0.002°
• γ: 90°
• Cell volume: 3057.18 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No