Information card for entry 7034905

Structure parameters

• Formula: C72 H76 B2 Co F4 K2 N6 O17
• Calculated formula: C72 H76 B2 Co F4 K2 N6 O17
• SMILES: C12C(c3cccc4cccc1c34)=[N]1[Co]34[N]=2O[B](O[N]3=C2C(=[N]4O[B](O1)([F][K]13456[O]7CC[O]6c6c(cccc6)[O]1CC[O]3CC[O]4c1c(cccc1)[O]5CC7)[F][K]13456([O]7CC[O]6c6c(cccc6)[O]5CC[O]1CC[O]3c1c(cccc1)[O]4CC7)[N]#CC)c1cccc3cccc2c13)(F)F.C(#N)C.CCOCC
• 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: 15.568 ± 0.006 Å
• b: 20.73 ± 0.008 Å
• c: 22.817 ± 0.009 Å
• α: 90°
• β: 95.249 ± 0.007°
• γ: 90°
• Cell volume: 7333 ± 5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No