Information card for entry 2004579

Structure parameters

• Chemical name: bis(4,4'-dimethyl-2,2'-bipyridine-N,N')(4,5-dihydroxy-1,2-benzoquinonate-O,O')- nickel(II) monohydrate
• Formula: C30 H28 N4 Ni O5
• Calculated formula: C30 H27 N4 Ni O5
• SMILES: [Ni]123(OC4=CC(=O)C(=O)C=C4O1)([n]1ccc(cc1c1[n]2ccc(c1)C)C)[n]1ccc(cc1c1[n]3ccc(c1)C)C.O
• Title of publication: Two 2,5-Dihydroxy-1,4-benzoquinonate-<i>O</i>,<i>O</i>'-Containing Mononuclear Complexes: [Cu(C~6~H~2~O~4~)(C~8~H~6~N~4~)(H~2~O)].5H~2~O and [Ni(C~6~H~2~O~4~)(C~12~H~12~N~2~)~2~].H~2~O (C~8~H~6~N~4~ = 2,2'-Bipyrimidine, C~12~H~12~N~2~ = 4,4'-Dimethyl-2,2'-bipyridine)
• Authors of publication: Decurtins, S.; Schmalle, H. W.; Schneuwly, P.; Zheng, L.-M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 561 - 566
• a: 12.942 ± 0.003 Å
• b: 12.942 ± 0.003 Å
• c: 29.326 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4253.9 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.1812
• Weighted residual factors for significantly intense reflections: 0.1259
• Goodness-of-fit parameter for all reflections: 1.233
• Goodness-of-fit parameter for significantly intense reflections: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No