Information card for entry 4082904

Structure parameters

• Formula: C36.5 H38 B Cl Fe N2
• Calculated formula: C36.5 H38 B Cl Fe N2
• SMILES: [Fe]12345678([c]9%10[cH]4[cH]3[cH]2[c]19c1[n](c2c(n1C)cccc2)[B]%10(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl
• 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: 13.345 ± 0.0017 Å
• b: 14.1372 ± 0.0018 Å
• c: 16.505 ± 0.002 Å
• α: 76.882 ± 0.002°
• β: 81.571 ± 0.002°
• γ: 88.592 ± 0.002°
• Cell volume: 2999.7 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No