Information card for entry 7034906

Structure parameters

• Formula: C64 H92 B2 Co F4 K2 N4 O20
• Calculated formula: C64 H92 B2 Co F4 K2 N4 O20
• SMILES: F[B]1(F)O[N]2=C3C(=[N]4[Co]52[N](=C2C(=[N]5O[B](F)(F)O4)c4cccc5cccc2c45)O1)c1cccc2cccc3c12.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.O1CCCC1.C1CCCO1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.O1CCCC1.C1CCCO1
• Title of publication: Structural and electronic characterization of multi-electron reduced naphthalene (BIAN) cobaloximes.
• Authors of publication: Williams, Owen M.; Cowley, Alan H.; Rose, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13017 - 13029
• a: 12.9854 ± 0.0006 Å
• b: 19.0412 ± 0.0009 Å
• c: 14.1063 ± 0.0008 Å
• α: 90°
• β: 93.331 ± 0.005°
• γ: 90°
• Cell volume: 3482 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No