Information card for entry 7018637

Structure parameters

• Formula: C11 H16 B Fe N
• Calculated formula: C11 H16 B Fe N
• Title of publication: Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations.
• Authors of publication: Brunker, Tim J.; Kovač, Branka; Kowalski, Konrad; Polit, Walther; Winter, Rainer F.; Rheingold, Arnold L.; Novak, Igor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 3675 - 3683
• a: 6.8884 ± 0.0004 Å
• b: 10.1248 ± 0.0005 Å
• c: 7.7647 ± 0.0004 Å
• α: 90°
• β: 100.889 ± 0.001°
• γ: 90°
• Cell volume: 531.79 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No