Information card for entry 1544030

Structure parameters

• Common name: 1,4-[4-(9,17-Dithia[3.3]metacyclophane)]-1,3-butadiyne
• Chemical name: Bis[3,11-dithiatricyclo[11.3.1.1^5,9^]octadeca-1(17),5,7,9(18),13,15-hexaen-7-yl]-1,3-butadiyne
• Formula: C36 H30 S4
• Calculated formula: C36 H30 S4
• SMILES: S1Cc2cccc(CSCc3cc(cc(C1)c3)C#CC#Cc1cc3CSCc4cccc(CSCc(c1)c3)c4)c2
• Title of publication: Bis[3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaen-7-yl]-1,3-butadiyne
• Authors of publication: Moriguchi, Tetsuji; Yakeya, Daisuke; Jalli, Venkataprasad; Tsuge, Akihiko
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161378
• a: 8.717 ± 0.003 Å
• b: 16.325 ± 0.005 Å
• c: 21.043 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2994.5 ± 1.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes