Information card for entry 2006002

Structure parameters

• Chemical name: 1,4 butane diammonium malonate
• Formula: C10 H20 N2 O8
• Calculated formula: C10 H20 N2 O8
• SMILES: C(=O)(CC(=O)O)[O-].C([NH3+])CCC[NH3+].C(=O)(CC(=O)O)[O-]
• Title of publication: Extended Conformation of Putrescine Occurring on a Center of Symmetry in its 1:2 Complex with Malonic Acid
• Authors of publication: Babu, A. M.; Weakley, T. J. R.; Murthy, M. R. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 365 - 367
• a: 7.921 ± 0.013 Å
• b: 11.786 ± 0.026 Å
• c: 14.714 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1374 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.1185
• Goodness-of-fit parameter for all reflections: 0.556
• Goodness-of-fit parameter for significantly intense reflections: 0.561
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No