Information card for entry 4021474

Structure parameters

• Formula: C13 H21 Br S3
• Calculated formula: C13 H21 Br S3
• SMILES: BrC12CC3(CC(CC(C1)(C3)CS)(CS)C2)CS
• Title of publication: Rigid Molecular Tripod with an Adamantane Framework and Thiol Legs. Synthesis and Observation of an Ordered Monolayer on Au(111)
• Authors of publication: Toshikazu Kitagawa; Yuichi Idomoto; Hiroaki Matsubara; Daisuke Hobara; Takashi Kakiuchi; Takao Okazaki; Koichi Komatsu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1362 - 1369
• a: 9.5204 ± 0.0006 Å
• b: 10.3261 ± 0.0007 Å
• c: 15.3043 ± 0.001 Å
• α: 90°
• β: 101.783 ± 0.001°
• γ: 90°
• Cell volume: 1472.84 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No