Information card for entry 2018278

Structure parameters

• Chemical name: bis(6-chloropyridin-3-aminium) [hydrogen bis({[2-chloropyridin-1-ium-3-yl(0.5+)]amino}methylenediphosphonate)]
• Formula: C22 H28 Cl4 N8 O12 P4
• Calculated formula: C22 H28 Cl4 N8 O12 P4
• Title of publication: Conformations and resulting hydrogen-bonded networks of hydrogen {phosphono[(pyridin-1-ium-3-yl)amino]methyl}phosphonate and related 2-chloro and 6-chloro derivatives
• Authors of publication: Matczak-Jon, Ewa; Ślepokura, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o450 - o456
• a: 8.555 ± 0.002 Å
• b: 7.585 ± 0.002 Å
• c: 24.56 ± 0.005 Å
• α: 90°
• β: 94.32 ± 0.03°
• γ: 90°
• Cell volume: 1589.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes