Information card for entry 4088895

Structure parameters

• Formula: C32 H20 F3 N6 O6 Re S
• Calculated formula: C32 H20 F3 N6 O6 Re S
• SMILES: [Re]1([n]2ccc(cc2c2[n]1ccc(c1ccc(cc1)C#N)c2)c1ccc(C#N)cc1)(C#[O])(C#[O])(C#[O])[N]#CC.S(=O)(=O)([O-])C(F)(F)F.CC#N
• 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: 14.9062 ± 0.0005 Å
• b: 15.4034 ± 0.0004 Å
• c: 16.6113 ± 0.0005 Å
• α: 90°
• β: 102.651 ± 0.003°
• γ: 90°
• Cell volume: 3721.5 ± 0.2 ų
• Cell temperature: 150.04 ± 0.18 K
• Ambient diffraction temperature: 150.04 ± 0.18 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No