Information card for entry 7050387

Structure parameters

• Chemical name: [8-(3'-Boc-(L)-phenylalanyloxy-2'-hydroxyphenyl)-(5,6) -benzo-3-methyl-1-phenyl-4,7-diazaocta-2,7-dien-1 -onato(2-)]nickel(II) dihydrate
• Formula: C37 H39 N3 Ni O8
• Calculated formula: C37 H39 N3 Ni O8
• SMILES: [Ni]123Oc4c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc5ccccc5)cccc4C=[N]2c2ccccc2[N]3=C(C=C(O1)c1ccccc1)C.O.O
• Title of publication: New unsymmetrical Schiff base Ni(II) complexes as scaffolds for dendritic and amino acid superstructures
• Authors of publication: Dariusz Pawlica; Marek Marszałek; Grzegorz Mynarczuk; Lesław Sieroń; Julita Eilmes
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 1615 - 1621
• a: 21.8152 ± 0.0003 Å
• b: 7.5781 ± 0.0001 Å
• c: 22.956 ± 0.0004 Å
• α: 90°
• β: 114.209 ± 0.0007°
• γ: 90°
• Cell volume: 3461.28 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No