Information card for entry 4323280

Structure parameters

• Common name: number 9
• Formula: C22 H22 Ni O4
• Calculated formula: C22 H22 Ni O4
• SMILES: CC1=[O][Ni]2(OC(=C1c1ccccc1)C)OC(=C(C(=[O]2)C)c1ccccc1)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: 10.2261 ± 0.0005 Å
• b: 6.6439 ± 0.0003 Å
• c: 13.7862 ± 0.0007 Å
• α: 90°
• β: 93.677 ± 0.006°
• γ: 90°
• Cell volume: 934.72 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.0968
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No