Information card for entry 1507879

Structure parameters

• Common name: Compound 3
• Chemical name: 8,16,29-Trithia-1-azahexacyclo[10.10.8.1^10,14^.0^2,7^.0 ^17,22^.0^23,28^]hentriacontadodecaene
• Formula: C27 H21 N S3
• Calculated formula: C27 H21 N S3
• SMILES: S1c2c(N3c4ccccc4SCc4cc(C1)cc(CSc1c3cccc1)c4)cccc2
• Title of publication: An in-triphenylaminophane.
• Authors of publication: Sathyamoorthi, Shyam; Mague, Joel T.; Pascal, Jr, Robert A
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3427 - 3429
• a: 15.2379 ± 0.0011 Å
• b: 14.5654 ± 0.0011 Å
• c: 19.8667 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4409.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No