Information card for entry 7110422

Structure parameters

• Formula: C37 H100 Cl P4 Si W
• Calculated formula: C39 H64 P4 Si W
• SMILES: [W]12([P](C)(C)CC[P]1(C)C)([P](C)(C)CC[P]2(C)C)(#Cc1ccc(cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)C#Cc1ccc(cc1)C
• Title of publication: Synthesis and reactions of metallo-diethynylbenzenes: building blocks for redox-active poly(phenyleneethynylene)s†
• Authors of publication: John, Kevin D.; Hopkins, Michael D.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 589
• a: 8.977 ± 0.009 Å
• b: 30.3 ± 0.03 Å
• c: 16.449 ± 0.02 Å
• α: 90°
• β: 95.23 ± 0.09°
• γ: 90°
• Cell volume: 4456 ± 8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.2602
• Residual factor for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections: 0.4043
• Weighted residual factors for significantly intense reflections: 0.2812
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No