Information card for entry 4320221

Structure parameters

• Common name: Compound 3
• Formula: C26 H34 Ni O6
• Calculated formula: C26 H34 Ni O6
• SMILES: C1(=[O][Ni]2(OC(=C1c1ccccc1)C)([OH]CC)(OC(=C(C(=[O]2)C)c1ccccc1)C)[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: 27.399 ± 0.001 Å
• b: 5.349 ± 0.001 Å
• c: 19.827 ± 0.002 Å
• α: 90°
• β: 117.41 ± 0.007°
• γ: 90°
• Cell volume: 2579.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.1482
• Weighted residual factors for significantly intense reflections: 0.1418
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No