Information card for entry 4501297

Structure parameters

• Formula: C46 H64 N2 Ni O4
• Calculated formula: C46 H64 N2 Ni O4
• SMILES: [Ni]12([N](=Cc3c(O1)ccc1cc(O)ccc31)CCCCCCCCCCCC)Oc1ccc3cc(O)ccc3c1C=[N]2CCCCCCCCCCCC
• Title of publication: Relation between Crystal Packing and Optical Anisotropy for Schiff Base-Nickel Complexes that Form Various Ladder-like Hydrogen-Bonding Networks
• Authors of publication: Hara, Satomi; Houjou, Hirohiko; Yoshikawa, Isao; Araki, Koji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 5113
• a: 30.098 ± 0.002 Å
• b: 7.534 ± 0.001 Å
• c: 18.595 ± 0.001 Å
• α: 90°
• β: 94.259 ± 0.003°
• γ: 90°
• Cell volume: 4204.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.3764
• Residual factor for significantly intense reflections: 0.3146
• Weighted residual factors for significantly intense reflections: 0.699
• Weighted residual factors for all reflections included in the refinement: 0.7293
• Goodness-of-fit parameter for all reflections included in the refinement: 2.699
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No