Information card for entry 7016644

Structure parameters

• Formula: C20 H35 N3 O7 P2
• Calculated formula: C20 H35 N3 O7 P2
• SMILES: O1CCN(CC[NH+](CC1)CP(=O)([O-])c1ccccc1)CP(=O)([O-])c1ccccc1.[NH4+].O.O
• 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: 10.2854 ± 0.0001 Å
• b: 19.641 ± 0.0002 Å
• c: 25.1887 ± 0.0002 Å
• α: 87.6708 ± 0.0004°
• β: 84.8707 ± 0.0005°
• γ: 82.438 ± 0.0005°
• Cell volume: 5021.91 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No