Information card for entry 2221397

Structure parameters

• Chemical name: (<i>SP</i>-4-4)-[Hydrogen <i>N</i>-({2-[(2<i>S</i>)-(1-benzylpyrrolidine-2- carboxamido]phenyl}(phenyl)methylene)-L-glutamato(2-)]nickel(II)
• Formula: C30 H29 N3 Ni O5
• Calculated formula: C30 H29 N3 Ni O5
• SMILES: [Ni]123[N](=C(c4c(N3C(=O)[C@H]3[N]2(Cc2ccccc2)CCC3)cccc4)c2ccccc2)[C@@H](CCC(=O)O)C(=O)O1
• Title of publication: (<i>SP</i>-4-4)-[Hydrogen <i>N</i>-({2-[(2<i>S</i>)-1-benzylpyrrolidine-2-carboxamido]phenyl}(phenyl)methylene)-<small>L</small>-glutamato(2{-})]nickel(II)
• Authors of publication: Zhou, Jia-Dong; Cao, Fei; Ying, Han-Jie; Wei, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m453 - m454
• a: 9.457 ± 0.0019 Å
• b: 14.293 ± 0.003 Å
• c: 20.251 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2737.3 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes