Information card for entry 7101154

Structure parameters

• Formula: C38 H44 Cl2 N6 Ni O12
• Calculated formula: C38 H44 Cl2 N6 Ni O12
• SMILES: [Ni]1234([O]=C(Nc5[n]2c(ccc5)C[N]3(Cc2[n]4c(ccc2)c2ccccc2)Cc2nc(ccc2)c2ccccc2)C(C)(C)C)[OH]NC(=[O]1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Neutral acetohydroxamic acid coordination to a mononuclear Ni(II) center stabilized by a intramolecular hydrogen-bonding interaction
• Authors of publication: Lisa Berreau; Atta M. Arif; Magdalena M. Makowska-Grzyska; Katarzyna Rudzka; Ewa Szajna
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 4
• a: 19.2023 ± 0.0005 Å
• b: 34.9478 ± 0.0009 Å
• c: 12.2308 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8207.8 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No