Information card for entry 4320219

Structure parameters

• Common name: Compound 1
• Formula: C16 H30 Ni O6
• Calculated formula: C16 H30 Ni O6
• SMILES: C1(=C(C)O[Ni]2([O]=C1C)(OC(=C(C(=[O]2)C)C)C)([OH]CC)[OH]CC)C
• Title of publication: Hydrogen-Bonding in Ethanol Adducts to Bis(3-R-penta-2,4-dionato)Nickel(II) Species
• Authors of publication: Valery R. Polyakov; Marian Czerwinski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4798 - 4802
• a: 5.177 ± 0.001 Å
• b: 9.326 ± 0.001 Å
• c: 9.649 ± 0.001 Å
• α: 95.39 ± 0.01°
• β: 100.04 ± 0.01°
• γ: 97.16 ± 0.01°
• Cell volume: 451.95 ± 0.11 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.1028
• Goodness-of-fit parameter for all reflections: 1.134
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No