Information card for entry 7212069

Structure parameters

• Formula: C15 H18 F6 N4 O4
• Calculated formula: C15 H18 F6 N4 O4
• SMILES: [nH]1[nH+]c(c(c1C)Cc1c([nH][nH+]c1C)C)C.[O-]C(=O)C(F)(F)F.O=C([O-])C(F)(F)F
• Title of publication: Construction of first anion-assisted helix inside a helix network
• Authors of publication: Basu, Tannistha; Mondal, Raju
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 366
• a: 15.3698 ± 0.0009 Å
• b: 13.6543 ± 0.0008 Å
• c: 18.7565 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3936.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No