Information card for entry 7159703

Structure parameters

• Formula: C27 H22 Cl2 I N
• Calculated formula: C27 H22 Cl2 I N
• SMILES: [n+]1(c(cccc1c1cccc2ccccc12)c1cccc2ccccc12)C.[I-].ClCCl
• Title of publication: Restricted rotation and tunable fluorescence in atropisomeric naphthyl pyridine chromophores.
• Authors of publication: Yunyaeva, Olga; Hean, Duane; Wolf, Michael O.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 48
• Pages of publication: 9623 - 9629
• a: 7.4594 ± 0.0005 Å
• b: 11.1518 ± 0.0007 Å
• c: 14.7331 ± 0.0009 Å
• α: 94.669 ± 0.004°
• β: 101.035 ± 0.004°
• γ: 99.434 ± 0.004°
• Cell volume: 1178.58 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No