Information card for entry 2227204

Structure parameters

• Chemical name: 1,4,8,11-Tetraazoniacyclotetradecane diaquatetrachloridomanganese(II) dichloride dihydrate
• Formula: C10 H36 Cl6 Mn N4 O4
• Calculated formula: C10 H36 Cl6 Mn N4 O4
• SMILES: C1C[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]1.O.[Cl-].[Cl-].[Mn]([OH2])([OH2])(Cl)(Cl)(Cl)Cl.O
• Title of publication: 1,4,8,11-Tetraazoniacyclotetradecane diaquatetrachloridomanganese(II) dichloride dihydrate
• Authors of publication: Pojarová, Michaela; Fejfarová, Karla; El Bali, Brahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: m1103
• a: 14.8492 ± 0.0002 Å
• b: 19.3511 ± 0.0003 Å
• c: 7.8772 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2263.5 ± 0.05 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No