Information card for entry 4315270

Structure parameters

• Formula: C21 H40 N10 Ni2 O16
• Calculated formula: C21 H40 N10 Ni2 O16
• SMILES: [Ni]1234([OH][Ni]56([O]2c2c(C=[N]4CC[N]41CC[NH2+]CC4)cc(C)cc2C=[N]5CC[N]16CC[NH2+]CC1)([OH2])ON(=[O]3)=O)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: A Unique Nickel System having Versatile Catalytic Activity of Biological Significance
• Authors of publication: Tanmay Chattopadhyay; Madhuparna Mukherjee; Arindam Mondal; Pali Maiti; Arpita Banerjee; Kazi Sabnam Banu; Santanu Bhattacharya; Bappaditya Roy; D. J. Chattopadhyay; Tapan Kumar Mondal; Munirathinam Nethaji; Ennio Zangrando; Debasis Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3121 - 3129
• a: 9.9402 ± 0.0013 Å
• b: 9.9402 ± 0.0013 Å
• c: 57.229 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4897.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No