Information card for entry 4312989

Structure parameters

• Formula: C104 H88 N8 Ni2 O6
• Calculated formula: C104 H88 N8 Ni2 O6
• SMILES: [Ni]123[N](=C(c4ccccc4)c4ccccc4)[C@H](C(=O)N1c1c(N2C(=O)[C@@H]([N]3=C(c2ccccc2)c2ccccc2)Cc2ccccc2)cccc1)Cc1ccccc1.CCOC(=O)C
• Title of publication: Optically Active 4- and 5-Coordinate Transition Metal Complexes of Bifurcated Dipeptide Schiff Bases
• Authors of publication: Robin Polt; Brian D. Kelly; Brian D. Dangel; Udaya Bhaskar Tadikonda; Regina E. Ross; Arnold M. Raitsimring; Andrei V. Astashkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 566 - 574
• a: 17.259 ± 0.004 Å
• b: 14.29 ± 0.003 Å
• c: 34.939 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8617 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No