Information card for entry 4088892

Structure parameters

• Formula: C24.5 H15 F3 N5 O6 Re S
• Calculated formula: C24.5 H15 F3 N5 O6 Re S
• Title of publication: Rhenium(I) Tricarbonyl Complexes with Peripheral N-Coordination Sites: A Foundation for Heterotrimetallic Nonlinear Optical Chromophores
• Authors of publication: Coe, Benjamin J.; Foxon, Simon P.; Pilkington, Rachel A.; Sánchez, Sergio; Whittaker, Daniel; Clays, Koen; Van Steerteghem, Nick; Brunschwig, Bruce S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3014
• a: 20.9198 ± 0.0011 Å
• b: 14.1928 ± 0.0006 Å
• c: 18.5858 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5518.3 ± 0.4 ų
• Cell temperature: 150.04 ± 0.13 K
• Ambient diffraction temperature: 150.04 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No