Information card for entry 7000002

Structure parameters

• Common name: compound 6
• Chemical name: compound 6
• Formula: C24 H20 B F Fe N2
• Calculated formula: C24 H20 B F Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B]1(C)[n]2c(cccc2)c2n1c1c(c2)cc(cc1)F)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Electronic interactions in oligoferrocenes with cationic, neutral and anionic four-coordinate boron bridges.
• Authors of publication: Scheibitz, Matthias; Heilmann, Julia B.; Winter, Rainer F.; Bolte, Michael; Bats, Jan W.; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 159 - 170
• a: 9.7151 ± 0.0013 Å
• b: 13.5859 ± 0.0014 Å
• c: 14.408 ± 0.0019 Å
• α: 90°
• β: 95.585 ± 0.011°
• γ: 90°
• Cell volume: 1892.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No