Information card for entry 7011283

Structure parameters

• Formula: C13 H30 Cl Mn N5 O7
• Calculated formula: C13 H30 Cl Mn N5 O7
• SMILES: [Mn]12345[N]6(CC[N]1(CC[N]2(CC6)CC(=O)O5)CC[NH2]4)CC[NH2]3.CO.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis of asymmetric derivatives of 1,4,7-triazacyclononane and trigonal prismatic Mn(II) complexes
• Authors of publication: Lorenzo Tei; Alexander J. Blake; Claire Wilson; Martin Schröder
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1247 - 1249
• a: 8.7577 ± 0.0009 Å
• b: 14.199 ± 0.002 Å
• c: 15.771 ± 0.002 Å
• α: 90°
• β: 92.543 ± 0.002°
• γ: 90°
• Cell volume: 1959.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No