Information card for entry 4332399

Structure parameters

• Formula: C12 H28 Br2 Mn N8 O2
• Calculated formula: C12 H28 Br2 Mn N8 O2
• SMILES: [Mn](Br)(Br)([OH2])([OH2])([N]12CN3CN(C1)CN(C2)C3)[N]12CN3CN(C1)CN(C2)C3
• Title of publication: Manganese Complexes of 1,3,5-Triaza-7-phosphaadamantane (PTA): The First Nitrogen-Bound Transition-Metal Complex of PTA
• Authors of publication: Frost, Brian J.; Bautista, Carolyn M.; Huang, Rongcai; Shearer, Jason
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3481 - 3483
• a: 21.9004 ± 0.0009 Å
• b: 7.2807 ± 0.0003 Å
• c: 11.8634 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1891.62 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No