Information card for entry 4088891

Structure parameters

• Formula: C25 H17 F3 N5 O6 Re S
• Calculated formula: C25 H17 F3 N5 O6 Re S
• SMILES: [Re]1([n]2ccc(C#N)cc2c2[n]1ccc(C#N)c2)(C#[O])(C#[O])(C#[O])[N]#CC.S(=O)(=O)([O-])C(F)(F)F.c1ccc(cc1)C
• 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: 9.8664 ± 0.0005 Å
• b: 10.8251 ± 0.0006 Å
• c: 13.6341 ± 0.0007 Å
• α: 70.788 ± 0.005°
• β: 80.269 ± 0.004°
• γ: 76.658 ± 0.004°
• Cell volume: 1331.09 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0441
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No