Information card for entry 2016229

Structure parameters

• Chemical name: Diaqua-bis(2,5-dihydroxybenzoato-κO)bis(1,10-phenanthroline-κ^2^N,N') strontium(II) bis(1,10-phenanthroline) tetrahydrate
• Formula: C62 H54 N8 O14 Sr
• Calculated formula: C62 H54 N8 O14 Sr
• SMILES: [Sr]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)([OH2])(OC(=O)c1c(O)ccc(O)c1)([OH2])OC(=O)c1c(O)ccc(O)c1.n1cccc2ccc3cccnc3c12.O.O.n1cccc2ccc3cccnc3c12.O.O
• Title of publication: Diaquabis(2,5-dihydroxybenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')strontium(II) bis(1,10-phenanthroline) tetrahydrate
• Authors of publication: Duan-Jun Xu; Qian Yang; Li-Jie Ma; Jing-Jing Nie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m476 - m478
• a: 24.7846 ± 0.0016 Å
• b: 13.2694 ± 0.0008 Å
• c: 18.9986 ± 0.0013 Å
• α: 90°
• β: 112.526 ± 0.012°
• γ: 90°
• Cell volume: 5771.5 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes