Information card for entry 7035444

Structure parameters

• Formula: C48 H63 B Cs F Fe N2 O6
• Calculated formula: C48 H63 B Cs F Fe N2 O6
• SMILES: [Cs+].[Fe]12345678([cH]9[cH]1[cH]2[c]13ccc(c[c]491)[B](F)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)[cH]1[cH]5[cH]6[cH]7[cH]81.O1CCOCCOCCOCCOCCOCC1.C(#N)C.N#CC
• 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: 10.7069 ± 0.0001 Å
• b: 14.1228 ± 0.0002 Å
• c: 17.6276 ± 0.0003 Å
• α: 98.9703 ± 0.0006°
• β: 105.829 ± 0.0007°
• γ: 105.993 ± 0.0006°
• Cell volume: 2386.97 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9522
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No