Information card for entry 2013090

Structure parameters

• Chemical name: [N-({2-[N-(S)-(3-picolyl)prolylamino]phenyl}phenylmethylene)-(S)- phenylalaninato]nickel(II) hemihydrate
• Formula: C33 H31 N4 Ni O3.5
• Calculated formula: C33 H30 N4 Ni O3.5
• SMILES: [Ni]1234N(C(=O)[C@H]5[N]3(Cc3ccc[n]2c3)CCC5)c2ccccc2C(=[N]4[C@@H](Cc2ccccc2)C(=O)O1)c1ccccc1.O
• Title of publication: Retroracemization using new forms of Belokon's original ligand: intermediate Ni^II^ complexes of <i>N</i>-({2-[<i>N</i>-(<i>S</i>)-alkylprolylamino]phenyl}phenylmethylene)-(<i>S</i>)-phenylalanine (alkyl is 2-picolyl, 3-picolyl or ethyl)
• Authors of publication: Blake, Alexander J.; De, Binod B.; Li, Wan-Sheung; Thomas, Neil R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m570 - m574
• a: 11.522 ± 0.004 Å
• b: 18.623 ± 0.006 Å
• c: 25.828 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5542 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes