Information card for entry 7020818

Structure parameters

• Formula: C4 H15 N2 O5.5 P2
• Calculated formula: C4 H15 N2 O5.5 P2
• SMILES: [NH3+]CP(=O)([O-])C(O)(C)P(=O)([O-])C[NH3+].O
• Title of publication: Methylene-bis[(aminomethyl)phosphinic acids]: synthesis, acid-base and coordination properties.
• Authors of publication: David, Tomáš; Procházková, Soňa; Havlíčková, Jana; Kotek, Jan; Kubíček, Vojtěch; Hermann, Petr; Lukeš, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 2414 - 2422
• a: 16.4183 ± 0.0004 Å
• b: 6.72 ± 0.0002 Å
• c: 17.823 ± 0.0004 Å
• α: 90°
• β: 101.253 ± 0.001°
• γ: 90°
• Cell volume: 1928.62 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No