Information card for entry 7035450

Structure parameters

• Formula: C34 H35 B Fe
• Calculated formula: C34 H35 B Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7([cH]81)c1cccc(c1)B(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C
• Title of publication: Extension of conjugation: probing anion binding strength and reporter mechanisms in (phenyl)cyclopentadienyl and indenyl receptors.
• Authors of publication: Tirfoin, Rémi; Abdalla, Joseph A. B.; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13049 - 13059
• a: 14.1028 ± 0.0003 Å
• b: 14.4095 ± 0.0003 Å
• c: 15.18 ± 0.0003 Å
• α: 67.3715 ± 0.0009°
• β: 70.3692 ± 0.0008°
• γ: 82.3985 ± 0.0011°
• Cell volume: 2681.81 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9344
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No