Information card for entry 2211182

Structure parameters

• Chemical name: Adipatobis(2-phenyl-1H-1,3,7,8,-tetraazacyclopenta[l]phenanthrene)manganese(II) dihydrate
• Formula: C44 H36 Mn N8 O6
• Calculated formula: C44 H36 Mn N8 O6
• SMILES: c1ccc2c3c4c(ccc[n]4[Mn]45([n]13)([n]1cccc3c1c1c(ccc[n]41)c1c3nc(c3ccccc3)[nH]1)OC(=O)CCCCC(=O)O5)c1c2[nH]c(c2ccccc2)n1.O.O
• Title of publication: Adipatobis(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene)manganese(II) dihydrate
• Authors of publication: Shou-Cai Zhang; Jun Sun; Zhi-Xin Yu; Xiao-Hong Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2893 - m2894
• a: 10.884 ± 0.002 Å
• b: 17.578 ± 0.004 Å
• c: 11.078 ± 0.002 Å
• α: 90°
• β: 116.97 ± 0.03°
• γ: 90°
• Cell volume: 1888.9 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes