Information card for entry 1543451

Structure parameters

• Formula: C33 H25 B F4 Ni
• Calculated formula: C33 H25 B F4 Ni
• SMILES: [Ni]1234567([cH]8[cH]4[cH]3[cH]2[cH]18)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Electronic Spectra of the Tetraphenylcyclobutadienecyclopentadienylnickel(II) Cation and Radical.
• Authors of publication: Craig, Peter R.; Havlas, Zdeněk; Trujillo, Marianela; Rempala, Pawel; Kirby, James P.; Miller, John R.; Noll, Bruce C.; Michl, Josef
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 20
• Pages of publication: 3456 - 3462
• a: 10.2168 ± 0.0002 Å
• b: 8.9068 ± 0.0001 Å
• c: 14.1388 ± 0.0002 Å
• α: 90°
• β: 96.912 ± 0.001°
• γ: 90°
• Cell volume: 1277.27 ± 0.03 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No