Information card for entry 8102562

Structure parameters

• Chemical name: diaqua-(1,10-phenanthroline)nickel(II) thiophene-2,5-dicarboxylate-hydrate(1:8), [Ni(C~12~H~8~N~2~) (C~10~H~8~N~2~)(H~2~O)~2~]~n~.(C~6~H~2~O~4~S).8H~2~O
• Formula: C30 H38 N4 Ni O14 S
• Calculated formula: C30 H38 N4 Ni O14 S
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Ni]14([n]2cccc3ccc4ccc[n]1c4c23)([OH2])[OH2].c1(ccc(C(=O)[O-])s1)C(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: Crystal structure of diaqua-bis(1,10-phenanthroline)nickel(II) thiophene-2,5-dicarboxylate octahydrate, [Ni(H2O)2(C12H8N2)2][C6H2O4S] · 8H2O
• Authors of publication: Xiu-Yan Wang; Xiu-Mei Li; Qing-Wei Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 643
• a: 12.2349 ± 0.0011 Å
• b: 12.4846 ± 0.0011 Å
• c: 13.248 ± 0.0012 Å
• α: 104.462 ± 0.001°
• β: 103.353 ± 0.001°
• γ: 110.081 ± 0.001°
• Cell volume: 1725.2 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No