Information card for entry 1512407

Structure parameters

• Formula: C44 H41 N7 Ni2 O6
• Calculated formula: C44 H41 N7 Ni2 O6
• SMILES: [Ni]1234([O]([Ni]56([n]7c(cccc7)[C@H]([N]5=Cc5c([O]36)cccc5)c3ccccc3)(N=C=NC#N)[O]=C(O4)C)c3ccccc3C=[N]2[C@@H](c2cccc[n]12)c1ccccc1)[OH]C.OC.[Ni]1234([O]([Ni]56([n]7c(cccc7)[C@@H]([N]5=Cc5c([O]36)cccc5)c3ccccc3)(N=C=NC#N)[O]=C(O4)C)c3ccccc3C=[N]2[C@H](c2cccc[n]12)c1ccccc1)[OH]C.OC
• Title of publication: Diastereoselectivity in dinuclear complexes of chiral tridentate ligands
• Authors of publication: Himanshu Sekhar Jena; Vadivelu Manivannan
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 390
• Pages of publication: 154 - 162
• a: 15.7499 ± 0.0012 Å
• b: 17.4273 ± 0.0013 Å
• c: 16.2398 ± 0.0012 Å
• α: 90°
• β: 114.261 ± 0.003°
• γ: 90°
• Cell volume: 4063.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No