Information card for entry 7112749

Structure parameters

• Formula: C12 H38 B2 Fe N18 O12
• Calculated formula: C12 H38 B2 Fe N18 O12
• SMILES: [BH]12n3ccn[n]3[Fe]34([n]5n1ccn5)([n]1n2ccn1)[n]1n([BH](n2ccn[n]32)n2ccn[n]42)ccn1.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: The final unadorned tris(azolyl)borate: finishing what Trofimenko started in 1966
• Authors of publication: Brianna C. Hughes; Zheng Lu; David M. Jenkins
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5273
• a: 15.8445 ± 0.0013 Å
• b: 15.8445 ± 0.0013 Å
• c: 10.5951 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2303.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No