Information card for entry 4082905

Structure parameters

• Formula: C27 H27 B Fe N2 O
• Calculated formula: C27 H27 B Fe N2 O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1(B(O)c2c(cc(cc2C)C)C)[c]5([cH]6[cH]7[cH]81)c1nc2ccccc2n1C
• 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: 7.3325 ± 0.0008 Å
• b: 13.0641 ± 0.0014 Å
• c: 11.9705 ± 0.0013 Å
• α: 90°
• β: 94.357 ± 0.002°
• γ: 90°
• Cell volume: 1143.4 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No