Information card for entry 4315599

Structure parameters

• Formula: C24 H45 Cl N6 Ni3 O8
• Calculated formula: C24 H45 Cl N6 Ni3 O8
• SMILES: [Ni]123[N](=C(C(C)=[N]1CCCC)C)O[Ni]14[N](=C(C(=[N]1O[Ni]1([N](=C(C(=[N]1O2)C)C)CCCC)[O]34)C)C)CCCC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Building Metallacrown Topology around a Discrete [M3(μ3-O)] (M = Ni(II) and Pd(II)) Core Using Oximato Oxygen Linkers: Synthesis, Structures, and Spectroscopic Characterization of a New Family of Compounds with an Inverse-9-MC-3 Motif
• Authors of publication: Anandalok Audhya; Kisholoy Bhattacharya; Manoranjan Maity; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5009 - 5015
• a: 11.7618 ± 0.001 Å
• b: 12.322 ± 0.0011 Å
• c: 12.4946 ± 0.001 Å
• α: 76.802 ± 0.003°
• β: 76.656 ± 0.003°
• γ: 78.646 ± 0.003°
• Cell volume: 1695.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No