Information card for entry 7242944

Structure parameters

• Chemical name: 2-hydroxy-1,1-dimethyl-5,6-diphenyl-1,2-dihydrobenzo[cd]indol-1-ium chloride
• Formula: C26 H24 Cl3 N O
• Calculated formula: C26 H24 Cl3 N 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: 6.1138 ± 0.0003 Å
• b: 11.1707 ± 0.0005 Å
• c: 33.835 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2310.78 ± 0.19 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No