Information card for entry 7206365

Structure parameters

• Formula: C16 H24 N6 O8
• Calculated formula: C16 H24 N6 O8
• SMILES: c1(C(=O)[O-])[nH]nc(c1)C(=O)O.C(CCCCC[NH3+])[NH3+].c1(cc(C(=O)O)n[nH]1)C(=O)[O-]
• Title of publication: Exceptions to the rule: new hydrogen-bonded networks from an old reliable
• Authors of publication: Ugono, Onome; Rath, Nigam P.; Beatty, Alicia M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 753
• a: 4.5537 ± 0.0006 Å
• b: 9.3845 ± 0.0011 Å
• c: 11.1398 ± 0.0014 Å
• α: 79.342 ± 0.004°
• β: 85.338 ± 0.005°
• γ: 85.904 ± 0.004°
• Cell volume: 465.52 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No