Information card for entry 1552314

Structure parameters

• Chemical name: 1,1,3,3-Tetramethyldisila-2-oxa[3]nickelocenophane
• Formula: C14 H20 Ni O Si2
• Calculated formula: C14 H20 Ni O Si2
• SMILES: [Ni]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[Si](O[Si]([c]15[cH]6[cH]7[cH]8[cH]91)(C)C)(C)C
• Title of publication: Role of torsional strain in the ring-opening polymerisation of low strain [n]nickelocenophanes
• Authors of publication: Musgrave, Rebecca A.; Hailes, Rebekah L. N.; Annibale, Vincent T.; Manners, Ian
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.3913 ± 0.0002 Å
• b: 11.3601 ± 0.0003 Å
• c: 15.8756 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1513.36 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No