Information card for entry 1544291

Structure parameters

• Common name: Benzene-1,2-diaminium phosphite
• Chemical name: Benzene-1,2-diaminium bis(hydrogen phosphonate)
• Formula: C6 H14 N2 O6 P2
• Calculated formula: C6 H14 N2 O6 P2
• SMILES: c1(ccccc1[NH3+])[NH3+].O=P(O)[O-].[O-]P(=O)O
• Title of publication: Benzene-1,2-diaminium bis(hydrogen phosphonate)
• Authors of publication: Zahid, Md.; Akilan, R.; Ganesh, T.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161591
• a: 13.6564 ± 0.0006 Å
• b: 12.3755 ± 0.0004 Å
• c: 7.7281 ± 0.0003 Å
• α: 90°
• β: 117.586 ± 0.001°
• γ: 90°
• Cell volume: 1157.61 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0349
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes