Information card for entry 1512453

Structure parameters

• Formula: C18 H15 B F4 Fe
• Calculated formula: C18 H15 B F4 Fe
• SMILES: [Fe]123456789([cH]%10[cH]1[cH]2[c]13cccc[c]4%101)[cH]1[c]29[c]8([cH]7[cH]6[cH]51)CC=C2.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of iron complexes [(n5-indenyl)FeL3]+ from the readily available[(n5-indenyl)Fe(n6-indene)]+
• Authors of publication: Dmitry S. Perekalin; Maria V. Babak; Eduard E. Karslyan; Yulia V. Nelyubina; Alexander R. Kudinov
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 73 - 76
• a: 9.8524 ± 0.0007 Å
• b: 12.5879 ± 0.0009 Å
• c: 12.3942 ± 0.0009 Å
• α: 90°
• β: 102.67 ± 0.001°
• γ: 90°
• Cell volume: 1499.71 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No