Information card for entry 2011941

Structure parameters

• Common name: 5,7-dimethyl-1,2-diphenyl-6-(4,5-benzo-1,3-dithiol-2-ylidene)- C~1~-homobasketane
• Chemical name: 5,7-dimethyl-1,2-diphenyl-6-(1,3-benzodithiol-2-ylidene) pentacyclo[5.4.0.0^2,5^.0^3,11^.0^4,8^]undecane
• Formula: C32 H28 S2
• Calculated formula: C32 H28 S2
• SMILES: S1C(Sc2c1cccc2)=C1[C@]2([C@]3([C@]4([C@@]1([C@H]1[C@@H]2[C@@H]3[C@@H]4CC1)C)c1ccccc1)c1ccccc1)C.S1C(Sc2c1cccc2)=C1[C@@]2([C@@]3([C@@]4([C@]1([C@@H]1[C@H]2[C@H]3[C@H]4CC1)C)c1ccccc1)c1ccccc1)C
• Title of publication: A molecule with a <i>C</i>~1~-homobasketane framework
• Authors of publication: Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 619 - 620
• a: 9.7467 ± 0.0012 Å
• b: 14.2911 ± 0.0018 Å
• c: 9.2122 ± 0.0011 Å
• α: 94.091 ± 0.011°
• β: 95.769 ± 0.011°
• γ: 70.809 ± 0.009°
• Cell volume: 1204.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes