Information card for entry 8103321

Structure parameters

• Formula: C32 H31 Cl0 N5 O9 Sr
• Calculated formula: C32 H31 N5 O9 Sr
• SMILES: [Sr]1([OH2])([n]2cccc3c2c2[n]1cccc2cc3)([OH2])([OH2])(OC(=O)c1cc(cc(c1)N)C(=O)[O-])[OH2].c12ncccc2ccc2c1nccc2.O
• Title of publication: Crystal structure of tetraaqua(5-aminoisophtalato-kO)-(1,10-phenanthroline-k2N,N')strontium(II) — 1,10-phenanthroline — water (1:1:1), Sr(C8H5NO4)(C12H8N2)(H2O)4 · C12H8N2 · H2O
• Authors of publication: Ren-Yun Kuang; Hong-Mei Chen; Xiao-Chun Zhou
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 155
• a: 19.3728 ± 0.0008 Å
• b: 13.9007 ± 0.0006 Å
• c: 23.522 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6334.4 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No