Information card for entry 2200446

Structure parameters

• Chemical name: Catena-(μ^2^-(1-Hydroxybenzene-3,5-dicarboxylato-O,O',O'',O''')(1,10-phenanthr oline)manganese(II) hydrate)
• Formula: C20 H14 Mn N2 O6
• Calculated formula: C20 H14 Mn N2 O6
• SMILES: [Mn]1234([n]5cccc6c5c5c(ccc[n]15)cc6)[O]=C(O2)c1cc(O)cc(c1)C(=O)O[Mn]12([n]5cccc6c5c5c(ccc[n]15)cc6)[O]=C(O2)c1cc(O)cc(c1)C(=[O][Mn]125([O]=C(c6cc(cc(C7=[O][Mn]8([n]9cccc%10c9c9c(ccc[n]89)cc%10)(O7)OC(=O)c7cc(cc(C(=[O]2)O5)c7)O)c6)O)O3)[n]2cccc3c2c2c(ccc[n]12)cc3)O4.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[(1,10-phenanthroline)manganese(II)]-μ-(1-hydroxybenzene-3,5-dicarboxylato)] hydrate]
• Authors of publication: J. M. S. Skakle; M. R. St J. Foreman; M. J. Plater
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: m373 - m375
• a: 8.6089 ± 0.0005 Å
• b: 12.2249 ± 0.0007 Å
• c: 17.3057 ± 0.0011 Å
• α: 90°
• β: 100.86 ± 0.002°
• γ: 90°
• Cell volume: 1788.68 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes