Information card for entry 1552313

Structure parameters

• Chemical name: 1-Methyltricarba[3]nickelocenophane
• Formula: C14 H16 Ni
• Calculated formula: C14 H16 Ni
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]61CCC(C)[c]17[cH]8[Ni]9%10234561[cH]7[cH]9[cH]8%10
• 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: 7.9016 ± 0.0006 Å
• b: 9.6856 ± 0.0007 Å
• c: 14.8574 ± 0.0011 Å
• α: 90°
• β: 101.465 ± 0.005°
• γ: 90°
• Cell volume: 1114.37 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No