Information card for entry 2233693

Structure parameters

• Chemical name: Bis[<i>N</i>-(2-hydroxybenzyl)adamantan-1-aminium] fluoride tetrafluoroborate monohydrate
• Formula: C34 H50 B F5 N2 O3
• Calculated formula: C34 H50 B F5 N2 O3
• SMILES: Oc1c(cccc1)C[NH2+]C12CC3CC(C1)CC(C3)C2.Oc1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)cccc1.[B](F)(F)(F)[F-].O.[F-]
• Title of publication: Bis[<i>N</i>-(2-hydroxybenzyl)adamantan-1-aminium] fluoride tetrafluoroborate monohydrate
• Authors of publication: Wang, Ying-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o389
• a: 9.4546 ± 0.0019 Å
• b: 12.532 ± 0.003 Å
• c: 15.394 ± 0.003 Å
• α: 104.28 ± 0.03°
• β: 103.2 ± 0.03°
• γ: 94.54 ± 0.03°
• Cell volume: 1703.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1495
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes