Information card for entry 7051525

Structure parameters

• Formula: C8 H11 B F4 N6 O2
• Calculated formula: C8 H11 B F4 N6 O2
• SMILES: [nH]1c(=O)[nH+]c(cc1)N.[nH]1c(=O)nc(N)cc1.[B](F)(F)(F)[F-]
• Title of publication: The counterion as a useful tool to obtain complexes of cytosine with alkali metal ions
• Authors of publication: Armentano, Donatella; De Munno, Giovanni; Rossi, Rachele
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 13
• a: 8.2263 ± 0.0016 Å
• b: 8.5046 ± 0.0017 Å
• c: 9.812 ± 0.002 Å
• α: 111.91 ± 0.03°
• β: 90.79 ± 0.03°
• γ: 102.23 ± 0.03°
• Cell volume: 619.2 ± 0.3 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: 0.0734
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No