Information card for entry 2217651

Structure parameters

• Chemical name: {2-[(S)-({2-[(S)-1-Benzylpyrrolidine-2- carboxamido]phenyl}(phenyl)methylene)amino]-4-hydroxybutanoato- κ^4^N,N',N'',O}nickel(II)
• Formula: C29 H29 N3 Ni O4
• Calculated formula: C29 H29 N3 Ni O4
• SMILES: C1CC[C@H]2C(=O)N3[Ni@]4([N]12Cc1ccccc1)[N](=C(c1c3cccc1)c1ccccc1)[C@H](C(=O)O4)CCO
• Title of publication: {2-[(<i>S</i>)-({2-[(<i>S</i>)-1-Benzylpyrrolidine-2-carboxamido]phenyl}(phenyl)methylene)amino]-4-hydroxybutanoato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}nickel(II)
• Authors of publication: Popkov, Alexander; Nádvorník, Milan; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m364 - m365
• a: 9.743 ± 0.001 Å
• b: 10.222 ± 0.001 Å
• c: 26.016 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2591 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes