Information card for entry 7150204

Structure parameters

• Chemical name: 1,1-Dimethylbenzo(cd)indolium-2-benzoylnitromethide
• Formula: C21 H18 N2 O3
• Calculated formula: C21 H18 N2 O3
• SMILES: O=C(C(=N(=O)[O-])C1[N+](c2cccc3cccc1c23)(C)C)c1ccccc1
• Title of publication: Structural studies of peri-interactions and bond formation between electron-rich atomic centres and N-phenylcarboxamides or nitroalkenyl groups.
• Authors of publication: O'Leary, Jane; Formosa, Xavier; Skranc, Wolfgang; Wallis, John D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 3273 - 3283
• a: 7.7283 ± 0.0002 Å
• b: 13.6696 ± 0.0004 Å
• c: 15.7465 ± 0.0006 Å
• α: 90°
• β: 95.5779 ± 0.0012°
• γ: 90°
• Cell volume: 1655.63 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No