Information card for entry 2231554

Structure parameters

• Chemical name: [2-((<i>R</i>)-{2-[(<i>S</i>)-1-Benzylpyrrolidin-2- ylcarbonylazanidyl]phenyl}(phenyl)methylideneamino)-4-hydroxybutanoato- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^]nickel(II) toluene disolvate
• Formula: C43 H45 N3 Ni O4
• Calculated formula: C43 H45 N3 Ni O4
• SMILES: [Ni]123[N](=C(c4c(N3C(=O)[C@H]3[N]2(Cc2ccccc2)CCC3)cccc4)c2ccccc2)[C@H](CCO)C(=O)O1.c1cc(ccc1)C.c1ccccc1C
• Title of publication: [2-((<i>R</i>)-{2-[(<i>S</i>)-1-Benzylpyrrolidin-2-ylcarbonylazanidyl]phenyl}(phenyl)methylideneamino)-4-hydroxybutanoato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^]nickel(II) toluene disolvate
• Authors of publication: Padělková, Zdeňka; Popkov, Alexander; Nádvorník, Milan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1258 - m1259
• a: 11.266 ± 0.0014 Å
• b: 12.857 ± 0.0009 Å
• c: 24.527 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3552.7 ± 0.7 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.07
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes