Information card for entry 7239448

Structure parameters

• Formula: C39 H27 Cu3 F18 Fe2 N6 O2
• Calculated formula: C39 H27 Cu3 F18 Fe2 N6 O2
• Title of publication: Role of basic sites of substituted ferrocenes in interaction with the trinuclear 3,5-bis(trifluoromethyl)pyrazolates: thermodynamics and structure of complexes
• Authors of publication: Titov, Alexey A.; Filippov, Oleg A.; Guseva, Ekaterina A.; Smol'yakov, Alexander F.; Dolgushin, Fedor M.; Epstein, Lina M.; Belsky, Vitaly K.; Shubina, Elena S.
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 8350
• a: 11.592 ± 0.0011 Å
• b: 16.9249 ± 0.0016 Å
• c: 44.395 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8710 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No