Information card for entry 1515970

Structure parameters

• Formula: C11 H11 N5 O3
• Calculated formula: C11 H11 N5 O3
• SMILES: O=C(Nc1cc(N(=O)=O)ccc1)Nc1cc([nH]n1)C
• 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: 10.4699 ± 0.001 Å
• b: 5.4899 ± 0.0005 Å
• c: 20.581 ± 0.002 Å
• α: 90°
• β: 103.507 ± 0.004°
• γ: 90°
• Cell volume: 1150.25 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No