Information card for entry 7010177

Structure parameters

• Common name: Ferrocenylguaiazulenyliumtetrafluoroborat
• Formula: C28 H31 B F4 Fe O0.5
• Calculated formula: C27.2 H27 B F4 Fe O0.3
• Title of publication: Azulenylium and guaiazulenylium cations as novel accepting moieties in extended sesquifulvalene type D‒π‒A NLO chromophores †
• Authors of publication: Farrell, Tony; Meyer-Friedrichsen, Timo; Malessa, Maik; Haase, Detlev; Saak, Wolfgang; Asselberghs, Inge; Wostyn, Kurt; Clays, Koen; Persoons, André; Heck, Jürgen; Manning, Anthony R.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 29
• a: 11.2096 ± 0.0001 Å
• b: 10.2163 ± 0.0002 Å
• c: 22.1867 ± 0.0002 Å
• α: 90°
• β: 103.343 ± 0.001°
• γ: 90°
• Cell volume: 2472.25 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No