Information card for entry 7242943

Structure parameters

• Chemical name: 2-hydroxy-1,1-dimethyl-5,6-diphenyl-1,2-dihydrobenzo[cd]indol-1-ium monomalonate,
• Formula: C28 H25 N O5
• Calculated formula: C28 H25 N O5
• SMILES: OC1[N+](c2ccc(c3c(ccc1c23)c1ccccc1)c1ccccc1)(C)C.O=C([O-])CC(=O)O
• Title of publication: Interaction, bond formation or reaction between a dimethylamino group and an adjacent alkene or aldehyde group in aromatic systems controlled by remote molecular constraints
• Authors of publication: Bristow, Jonathan C.; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4500 - 4512
• a: 6.0395 ± 0.0003 Å
• b: 13.8019 ± 0.0008 Å
• c: 14.6137 ± 0.0009 Å
• α: 67.4 ± 0.005°
• β: 86.108 ± 0.004°
• γ: 81.742 ± 0.004°
• Cell volume: 1112.84 ± 0.12 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No