Information card for entry 7122299

Structure parameters

• Formula: C50 H46 N6 O4 S2
• Calculated formula: C50 H46 N6 O4 S2
• Title of publication: Conjugate addition from the excited state.
• Authors of publication: Iyer, Akila; Ahuja, Sapna; Jockusch, Steffen; Ugrinov, Angel; Sivaguru, Jayaraman
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 78
• Pages of publication: 11021 - 11024
• a: 8.6439 ± 0.0003 Å
• b: 12.4156 ± 0.0004 Å
• c: 40.7123 ± 0.0013 Å
• α: 90°
• β: 95.515 ± 0.002°
• γ: 90°
• Cell volume: 4349 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 109.99 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.3073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No