Information card for entry 7215259

Structure parameters

• Formula: C54 H42 F6 N8 O15 Re2 S2
• Calculated formula: C54 H40 F6 N8 O15 Re2 S2
• Title of publication: An organometallic complex revealing an unexpected, reversible, temperature induced SC‒SC transformation
• Authors of publication: Taylor, Rupert G. D.; Yeo, Benjamin R.; Hallett, Andrew J.; Kariuki, Benson M.; Pope, Simon J. A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4641
• a: 12.1162 ± 0.001 Å
• b: 27.444 ± 0.003 Å
• c: 19.0654 ± 0.0016 Å
• α: 90°
• β: 99.666 ± 0.004°
• γ: 90°
• Cell volume: 6249.6 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2588
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.23
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No