Information card for entry 4024055

Structure parameters

• Formula: C7 H13 F6 N4 P
• Calculated formula: C7 H13 F6 N4 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].N1C(=[NH+]CC1)C=C1NCCN1
• Title of publication: Synthesis of C~2~-Symmetric Bisamidines: A New Type of Chiral Metal-Free Lewis Acid Analogue Interacting with Carbonyl Groups
• Authors of publication: Deniz Akalay; Gerd Dürner; Jan W. Bats; Michael Bolte; Michael W. Göbel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5618 - 5624
• a: 9.4491 ± 0.0008 Å
• b: 17.214 ± 0.003 Å
• c: 14.6652 ± 0.0016 Å
• α: 90°
• β: 102.537 ± 0.008°
• γ: 90°
• Cell volume: 2328.5 ± 0.5 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No