Information card for entry 7203960

Structure parameters

• Formula: C88 H88 N8 Ni3 O9
• Calculated formula: C88 H88 N8 Ni3 O9
• SMILES: [Ni]1234[O]5c6cc(N(CC)CC)ccc6C=[N]2c2ccc6ccccc6c2c2c([N]3=Cc3c([O]1[Ni]165([O](C(=O)C)[Ni]578([O]1c1cc(N(CC)CC)ccc1C=[N]8c1ccc8ccccc8c1c1c([N]5=Cc5c([O]67)cc(N(CC)CC)cc5)ccc5ccccc15)[OH2])[O]=C(O4)C)cc(N(CC)CC)cc3)ccc1ccccc21
• Title of publication: Synthesis, crystal structure and solid state NLO properties of a new chiral bis(salicylaldiminato)nickel(ii) Schiff-base complex in a nearly optimized solid state environment
• Authors of publication: Averseng, Frédéric; Lacroix, Pascal G.; Malfant, Isabelle; Dahan, Françoise; Nakatani, Keitaro
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1013
• a: 12.9998 ± 0.001 Å
• b: 16.1021 ± 0.0016 Å
• c: 36.377 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7614.58 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.1035
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No