Information card for entry 7051128

Structure parameters

• Common name: C6 H17 N O6 P2, H2 O
• Chemical name: N-n-pentylaminomethane-1.1-diphosphonic acid
• Formula: C6 H19 N O7 P2
• Calculated formula: C6 H19 N O7 P2
• SMILES: P(=O)([O-])(O)C(P(=O)(O)O)[NH2+]CCCCC.O
• Title of publication: Molecular organization and solution properties of N-substituted aminomethane-1,1-diphosphonic acids
• Authors of publication: Ewa Matczak-Jon; Wanda Sawka-Dobrowolska; Paweł Kafarski; Veneta Videnova-Adrabińska
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1447 - 1457
• a: 12.374 ± 0.002 Å
• b: 10.334 ± 0.002 Å
• c: 9.428 ± 0.002 Å
• α: 90°
• β: 92.83 ± 0.03°
• γ: 90°
• Cell volume: 1204.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No