Information card for entry 4320220

Structure parameters

• Common name: Compound 2
• Formula: C26 H46 Ni O6
• Calculated formula: C26 H46 Ni O6
• SMILES: C1(=C(C)O[Ni]2([O]=C1C)(OC(=C(C(C)=[O]2)CCCCC=C)C)([OH]CC)[OH]CC)CCCCC=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: 5.176 ± 0.001 Å
• b: 9.677 ± 0.001 Å
• c: 14.458 ± 0.001 Å
• α: 92.333 ± 0.003°
• β: 93.945 ± 0.004°
• γ: 96.011 ± 0.006°
• Cell volume: 717.65 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.1239
• Weighted residual factors for significantly intense reflections: 0.1216
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No