Information card for entry 7206363

Structure parameters

• Formula: C18 H26 N6 O10
• Calculated formula: C18 H26 N6 O10
• SMILES: C1[NH+](CC[NH+](C1)CCO)CCO.[O-]C(=O)c1cc(C(=O)O)n[nH]1.c1c(C(=O)[O-])[nH]nc1C(=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: 7.0986 ± 0.0002 Å
• b: 7.1127 ± 0.0002 Å
• c: 10.466 ± 0.0002 Å
• α: 98.291 ± 0.001°
• β: 92.733 ± 0.001°
• γ: 98.19 ± 0.001°
• Cell volume: 516.32 ± 0.02 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: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No