Information card for entry 7016643

Structure parameters

• Formula: C6 H16 Br2 N2 O
• Calculated formula: C6 H16 Br2 N2 O
• SMILES: O1CC[NH2+]CC[NH2+]CC1.[Br-].[Br-]
• Title of publication: Mn(2+) complexes of 1-oxa-4,7-diazacyclononane based ligands with acetic, phosphonic and phosphinic acid pendant arms: Stability and relaxation studies.
• Authors of publication: Drahoš, Bohuslav; Pniok, Miroslav; Havlíčková, Jana; Kotek, Jan; Císařová, Ivana; Hermann, Petr; Lukeš, Ivan; Tóth, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10131 - 10146
• a: 12.3828 ± 0.0002 Å
• b: 8.3185 ± 0.0002 Å
• c: 9.8806 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1017.76 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No