Information card for entry 1515975

Structure parameters

• Formula: C12 H16 N6 O7
• Calculated formula: C12 H16 N6 O7
• SMILES: O=C(Nc1[nH+][nH]c(C)c1)Nc1cc(N(=O)=O)ccc1.O=N(=O)[O-].OC
• Title of publication: Anion tuning of the rheology, morphology and gelation of a low molecular weight salt hydrogelator
• Authors of publication: Lloyd, Gareth O.; Steed, Jonathan W.
• Journal of publication: Soft Matter
• Year of publication: 2011
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 75
• a: 7.6261 ± 0.0003 Å
• b: 25.9299 ± 0.0011 Å
• c: 16.0689 ± 0.0007 Å
• α: 90°
• β: 98.908 ± 0.002°
• γ: 90°
• Cell volume: 3139.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1333
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No