Information card for entry 2220052

Structure parameters

• Chemical name: Aquachlorido{1-[1-(4-hydroxyphenyl)-1H-tetrazol-5- ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II)
• Formula: C22 H21 Cl Mn N6 O5 S
• Calculated formula: C22 H21 Cl Mn N6 O5 S
• SMILES: [Mn]1(OC(=O)CSc2n(nnn2)c2ccc(O)cc2)([OH]C)([OH2])(Cl)[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: Aquachlorido{1-[1-(4-hydroxyphenyl)-1<i>H</i>-tetrazol-5-ylsulfanyl]acetato}(methanol)(1,10-phenanthroline)manganese(II)
• Authors of publication: Yin, Jian-Ling; Feng, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1609
• a: 10.5565 ± 0.0003 Å
• b: 11.4969 ± 0.0002 Å
• c: 11.5931 ± 0.0002 Å
• α: 114.362 ± 0.001°
• β: 96.841 ± 0.001°
• γ: 103.969 ± 0.001°
• Cell volume: 1205.17 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes