Information card for entry 1515972

Structure parameters

• Chemical name: (3.10H+)(BF4).H2O
• Formula: C11 H14 B F4 N5 O4
• Calculated formula: C11 H14 B F4 N5 O4
• SMILES: [B](F)(F)(F)[F-].O=C(Nc1[nH+][nH]c(C)c1)Nc1cc(N(=O)=O)ccc1.O
• 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: 7.7509 ± 0.0004 Å
• b: 8.2203 ± 0.0005 Å
• c: 13.2848 ± 0.0007 Å
• α: 94.481 ± 0.002°
• β: 104.643 ± 0.002°
• γ: 110.579 ± 0.002°
• Cell volume: 753.55 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No