Information card for entry 4301024

Structure parameters

• Formula: C14 H17 Cl Mn N2 O4.5
• Calculated formula: C14 H17 Cl Mn N2 O4.5
• SMILES: [Mn]12(Cl)([O]=C3C(O1)=C(N(C=C3)C)C)[O]=C1C(O2)=C(N(C=C1)C)C.O
• Title of publication: Synthesis, Characterization, and Structures of Mn(DMHP)3.12H2O and Mn(DMHP)2Cl.0.5H2O
• Authors of publication: Wen-Yuan Hsieh; Shuang Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2031 - 2038
• a: 14.5962 ± 0.0017 Å
• b: 13.3545 ± 0.0019 Å
• c: 15.8059 ± 0.0015 Å
• α: 90°
• β: 102.282 ± 0.007°
• γ: 90°
• Cell volume: 3010.4 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No