Information card for entry 4088893

Structure parameters

• Formula: C23.5 H13 F3 N6 O6.5 Re S
• Calculated formula: C23.5 H10 F3 N6 O6.5 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: 10.6015 ± 0.001 Å
• b: 12.0951 ± 0.0009 Å
• c: 12.427 ± 0.0008 Å
• α: 89.784 ± 0.006°
• β: 66.738 ± 0.008°
• γ: 67.606 ± 0.008°
• Cell volume: 1333.2 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No