Information card for entry 4323276

Structure parameters

• Common name: number 4
• Formula: C22 H34 Ni O4
• Calculated formula: C22 H34 Ni O4
• SMILES: CC1=C(C(=[O][Ni]2(O1)OC(=C(C(=[O]2)C)CCCCC=C)C)C)CCCCC=C
• Title of publication: Monomer-Trimer Isomerism in 3-Substituted Pentane-2,4-dione Derivatives of Nickel(II)
• Authors of publication: A. Döhring; R. Goddard; P. W. Jolly; C. Krüger; V. R. Polyakov
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 177 - 183
• a: 13.718 ± 0.003 Å
• b: 4.962 ± 0.001 Å
• c: 16.643 ± 0.003 Å
• α: 90°
• β: 92.46 ± 0.03°
• γ: 90°
• Cell volume: 1131.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections: 0.1574
• Weighted residual factors for significantly intense reflections: 0.1487
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No