Information card for entry 4060069

Structure parameters

• Formula: C31 H34 N Ni O4 P
• Calculated formula: C31 H34 N Ni O4 P
• SMILES: [Ni]1([P](c2ccccc2OC)(c2ccccc2)c2ccccc2)(OC(=O)CC1)[n]1ccccc1.O1CCCC1
• Title of publication: Organometallic Nickelamacrocycles of the Type [(R2R'P)Ni(C2H4COO)]n: Synthesis and Self-Assembly to Form Different Molecular Architectures Tuned by the Phosphine
• Authors of publication: Jens Langer; Helmar Görls; Reinald Fischer; Dirk Walther
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Pages of publication: 272 - 279
• a: 9.9387 ± 0.0003 Å
• b: 11.9818 ± 0.0003 Å
• c: 14.1601 ± 0.0005 Å
• α: 113.074 ± 0.001°
• β: 90.262 ± 0.001°
• γ: 112.983 ± 0.001°
• Cell volume: 1403.25 ± 0.07 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No