Information card for entry 2005697

Structure parameters

• Chemical name: (E)-1,3-diferrocenyl-2-buten-1-one
• Formula: C48 H45 Fe4 O2.5
• Calculated formula: C48 H44 Fe4 O2.5
• Title of publication: (<i>E</i>)-1,3-Diferrocenyl-2-buten-1-one‒Water (4/1)
• Authors of publication: Erasmus, J. J. C.; Lamprecht, G. J.; Swarts, J. C.; Roodt, A.; Oskarsson, Å.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3000 - 3002
• a: 12.202 ± 0.001 Å
• b: 12.364 ± 0.002 Å
• c: 13.29 ± 0.002 Å
• α: 79.8 ± 0.01°
• β: 88.9 ± 0.01°
• γ: 82.6 ± 0.01°
• Cell volume: 1956.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0739
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.0951
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No