Information card for entry 7008504

Structure parameters

• Formula: C34 H29 N7 Ni O3
• Calculated formula: C34 H29 N7 Ni O3
• SMILES: [Ni]123N(C(=O)[C@H]4[N]3(CCC4)Cc3ccccc3)c3c(C(=[N]2[C@H](C(=O)O1)Cn1ccnc1)c1ccccc1)cccc3.[nH]1ccnc1
• Title of publication: Enantioselectivity in Ni(II) Schiff-base complexes derived from amino-acids and (S)-o-N-(N-benzylprolyl)aminobenzophenone: molecular structure of several chiral Ni(II) Schiff-base complexes, circular dichroism and molecular mechanics studies.
• Authors of publication: Pessoa, J. Costa; Correia, I.; Galvão, A; Gameiro, A.; Felix, V.; Fiuza, E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 13
• Pages of publication: 2312 - 2321
• a: 10.875 ± 0.001 Å
• b: 12.042 ± 0.002 Å
• c: 24.834 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3252.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2154
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2247
• Weighted residual factors for all reflections included in the refinement: 0.29
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No