Information card for entry 4105316

Structure parameters

• Formula: C12 H17 B Fe S
• Calculated formula: C12 H17 B Fe S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[BH2][S](C)C)[cH]12[cH]5[cH]61[cH]7[cH]82
• Title of publication: Ferrocenylhydridoborates: Synthesis, Structural Characterization, and Application to the Preparation of Ferrocenylborane Polymers
• Authors of publication: Matthias Scheibitz; Haiyan Li; Jan Schnorr; Alejandro Sánchez Perucha; Michael Bolte; Hans-Wolfram Lerner; Frieder Jäkle; Matthias Wagner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16319 - 16329
• a: 16.2127 ± 0.0018 Å
• b: 5.8859 ± 0.0009 Å
• c: 25.442 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No