Information card for entry 7206364

Structure parameters

• Formula: C16 H24 N6 O8
• Calculated formula: C16 H24 N6 O8
• SMILES: C(=O)(c1cc(C(=O)O)n[nH]1)[O-].C[NH+](C)CC[NH+](C)C.C(=O)(c1cc(C(=O)O)n[nH]1)[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: 16.7326 ± 0.0006 Å
• b: 13.6932 ± 0.0006 Å
• c: 8.1323 ± 0.0004 Å
• α: 90°
• β: 92.992 ± 0.002°
• γ: 90°
• Cell volume: 1860.76 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No