Information card for entry 8103098

Structure parameters

• Chemical name: Aquadibromo(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) monohydrate
• Formula: C18 H16 Br2 Mn N6 O2
• Calculated formula: C18 H16 Br2 Mn N6 O2
• SMILES: [Mn]12(Br)(Br)([OH2])[n]3c(nc(nc3c3[n]2cccc3)c2ncccc2)c2[n]1cccc2.O
• Title of publication: Crystal structure of aquadibromo(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) monohydrate, Mn(H2O)Br2(C18H12N6) · H2O
• Authors of publication: Kwang Ha
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 57
• a: 8.7713 ± 0.0004 Å
• b: 11.9086 ± 0.0005 Å
• c: 20.0404 ± 0.0009 Å
• α: 90°
• β: 97.333 ± 0.001°
• γ: 90°
• Cell volume: 2076.18 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No