Information card for entry 2226444

Structure parameters

• Chemical name: 3,6,14,17-Tetramethoxy-22,23-diphenyl-1,10,12,21-\ tetraazahexacyclo[19.2.1.0^2,7^.0^10,23^.0^12,22^.0^13,18^]tetracosa-\ 2(7),3,5,13(18),14,16-hexaene-11,24-dithione
• Formula: C36 H34 N4 O4 S2
• Calculated formula: C36 H34 N4 O4 S2
• SMILES: COc1ccc(c2c1CN1C(=S)N3[C@]4([C@@]1(N(C2)C(=S)N4Cc1c(C3)c(OC)ccc1OC)c1ccccc1)c1ccccc1)OC
• Title of publication: 3,6,14,17-Tetramethoxy-22,23-diphenyl-1,10,12,21-tetraazahexacyclo[19.2.1.0^2,7^.0^10,23^.0^12,22^.0^13,18^]tetracosa-2(7),3,5,13(18),14,16-hexaene-11,24-dithione
• Authors of publication: Yang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1673
• a: 17.9993 ± 0.0015 Å
• b: 12.5069 ± 0.0011 Å
• c: 16.0934 ± 0.0012 Å
• α: 90°
• β: 115.961 ± 0.003°
• γ: 90°
• Cell volume: 3257.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes