Information card for entry 7106676

Structure parameters

• Formula: C34 H38 B4 Fe N4
• Calculated formula: C34 H38 B4 Fe N4
• SMILES: [Fe]12345678([N]9%10[N]1(CCC9)[B]6(C3([B]5%10c1ccccc1)C)c1ccccc1)[N]13[N]2(CCC1)[B]8(C4([B]73c1ccccc1)C)c1ccccc1
• Title of publication: More Electron Rich than Cyclopentadienyl: 1,2-Diaza-3,5-diborolyl as a Ligand in Ferrocene and Ruthenocene Analogs
• Authors of publication: Hanh V. Ly; Jani Moilanen; Heikki M. Tuononen; Masood Parvez; Roland Roesler
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8391
• a: 11.77 ± 0.005 Å
• b: 15.036 ± 0.003 Å
• c: 17.927 ± 0.007 Å
• α: 90°
• β: 105.487 ± 0.014°
• γ: 90°
• Cell volume: 3057.4 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No