Information card for entry 4021353

Structure parameters

• Formula: C93 H92 Cl6 D2 O7
• Calculated formula: C93 H92 Cl6 D2 O7
• Title of publication: Convergent Synthesis of 10 nm Aryleneethynylene Molecular Wires by an Iterative Regioselective Deprotection/Sonogashira Coupling Protocol
• Authors of publication: Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 108 - 116
• a: 12.9853 ± 0.0009 Å
• b: 14.5042 ± 0.0013 Å
• c: 23.877 ± 0.0018 Å
• α: 91.64 ± 0.01°
• β: 100.62 ± 0.01°
• γ: 111.35 ± 0.01°
• Cell volume: 4094.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No