Information card for entry 2241995

Structure parameters

• Chemical name: Hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate)
• Formula: C12 H32 N2 O6 P2
• Calculated formula: C12 H32 N2 O6 P2
• SMILES: C(C[NH3+])CCCC[NH3+].C(CCCCCP(=O)(O)[O-])P(=O)(O)[O-]
• Title of publication: Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate)
• Authors of publication: Reiss, Guido J.; van Megen, Martin; Frank, Walter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 76 - 80
• a: 5.88242 ± 0.00016 Å
• b: 20.2162 ± 0.0005 Å
• c: 7.7574 ± 0.0002 Å
• α: 90°
• β: 98.09 ± 0.003°
• γ: 90°
• Cell volume: 913.33 ± 0.04 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes