Information card for entry 1552315

Structure parameters

• Chemical name: 1,1?,2,2?-Bis(tetraisopropyldisiloxa)nickelocene
• Formula: C34 H62 Ni O2 Si4
• Calculated formula: C34 H62 Ni O2 Si4
• SMILES: [Ni]12345678([c]9%10[cH]1[cH]3[cH]5[c]79[Si](O[Si]%10(C(C)C)C(C)C)(C(C)C)C(C)C)[c]13[cH]2[cH]4[cH]6[c]81[Si](O[Si]3(C(C)C)C(C)C)(C(C)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: 10.1921 ± 0.0017 Å
• b: 10.2027 ± 0.0014 Å
• c: 10.3527 ± 0.0016 Å
• α: 83.268 ± 0.01°
• β: 83.418 ± 0.012°
• γ: 62.359 ± 0.01°
• Cell volume: 944.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No