Information card for entry 1515974

Structure parameters

• Chemical name: 2(3.10H+) 2Cl MeOH H2O
• Formula: C11.5 H14 Cl N5 O4
• Calculated formula: C11.5 H14 Cl N5 O4
• SMILES: O=C(Nc1[nH+][nH]c(C)c1)Nc1cc(N(=O)=O)ccc1.[Cl-].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: 7.557 ± 0.008 Å
• b: 14.027 ± 0.016 Å
• c: 15.689 ± 0.017 Å
• α: 70.74 ± 0.02°
• β: 77.71 ± 0.02°
• γ: 87.03 ± 0.02°
• Cell volume: 1534 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3683
• Residual factor for significantly intense reflections: 0.2848
• Weighted residual factors for significantly intense reflections: 0.5981
• Weighted residual factors for all reflections included in the refinement: 0.6243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No