Information card for entry 2232566

Structure parameters

• Common name: 1521
• Chemical name: {(<i>R</i>,<i>S</i>~Fc~,<i>S</i>~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl- κ<i>N</i>]-1,1''-biferrocene}trihydridoboron
• Formula: C24 H29 B Br Fe2 N
• Calculated formula: C24 H29 B Br Fe2 N
• SMILES: Br[c]12[Fe]3456789([c]1([cH]5[cH]4[cH]23)[c]12[c]3([Fe]45%10%11%12%131([cH]3[cH]4[cH]25)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[C@H]([N]([BH3])(C)C)C)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: {(<i>R</i>,<i>S</i>~Fc~,<i>S</i>~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl-κ<i>N</i>]-1,1''-biferrocene}trihydridoboron
• Authors of publication: Wang, Yaping; Zirakzadeh, Afrooz; Weissensteiner, Walter; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1806 - m1807
• a: 8.8791 ± 0.0002 Å
• b: 9.221 ± 0.0002 Å
• c: 27.1292 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2221.18 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes