Information card for entry 4082906

Structure parameters

• Formula: C36 H37 B Fe I3 N2
• Calculated formula: C36 H37 B Fe I3 N2
• SMILES: [Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]4%10c1[n]([B]9(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c(cccc2)n1C)[cH]1[cH]5[cH]6[cH]7[cH]81.[I-](I)I
• Title of publication: Reactivity and Electronic Properties of a Ferrocene Molecule Bearing an N,C-Chelated BMes2Unit
• Authors of publication: Rao, Ying-Li; Kusamoto, Tetsuro; Sakamoto, Ryota; Nishihara, Hiroshi; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1787
• a: 35.419 ± 0.006 Å
• b: 9.176 ± 0.0015 Å
• c: 23.407 ± 0.004 Å
• α: 90°
• β: 117.127 ± 0.002°
• γ: 90°
• Cell volume: 6771 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No