Information card for entry 2012790

Structure parameters

• Formula: C6 H15 Be F4 N2 O0.5
• Calculated formula: C6 H15 Be F4 N2 O0.5
• SMILES: [Be](F)(F)([F-])[F-].[NH+]12CC[NH+](CC1)CC2.O
• Title of publication: Dabconium orthofluoroberyllate hemihydrate
• Authors of publication: Gerrard, Lee A.; Weller, Mark T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: m407 - m408
• a: 19.523 ± 0.004 Å
• b: 9.2726 ± 0.0019 Å
• c: 9.939 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes