Information card for entry 7110407

Structure parameters

• Common name: di(2-pyrrolyl) ketone
• Formula: C9 H8 N2 O
• Calculated formula: C9 H8 N2 O
• SMILES: O=C(c1[nH]ccc1)c1[nH]ccc1
• Title of publication: The self-assembly and spontaneous resolution of a hydrogen-bonded helix
• Authors of publication: Norsten, Tyler B.; McDonald, Robert; Branda, Neil R.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 719
• a: 5.919 ± 0.001 Å
• b: 8.569 ± 0.001 Å
• c: 14.959 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 758.72 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.0995
• Goodness-of-fit parameter for all reflections: 0.894
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No