Information card for entry 2211028

Structure parameters

• Chemical name: Di-μ-sulfato-bis[diaqua(dipyrido[3,2-a:2',3'-c]phenazine)iron(II)] monohydrate
• Formula: C36 H30 Fe2 N8 O13 S2
• Calculated formula: C36 H30 Fe2 N8 O13 S2
• SMILES: c1ccc2c3nc4ccccc4nc3c3ccc[n]4[Fe]5([n]1c2c34)([OH2])([OH2])OS(=O)(=O)O[Fe]1([n]2cccc3c4c(c6ccc[n]1c6c23)nc1ccccc1n4)(OS(=O)(=O)O5)([OH2])[OH2].O
• Title of publication: Di-μ-sulfato-bis[diaqua(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)iron(II)] monohydrate
• Authors of publication: Chuan-Bi Li; En-Jie Dong; Wei Fang; Bo Liu; Yan-Wei Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3122 - m3124
• a: 7.643 ± 0.005 Å
• b: 14.463 ± 0.009 Å
• c: 16.879 ± 0.011 Å
• α: 87.596 ± 0.014°
• β: 78.218 ± 0.013°
• γ: 85.906 ± 0.013°
• Cell volume: 1821 ± 2 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: 0.1574
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes