Information card for entry 4088890

Structure parameters

• Formula: C18 H12 Cl N4 O4 Re
• Calculated formula: C18 H12 Cl N4 O4 Re
• SMILES: [Re]1([n]2ccc(cc2c2cc(cc[n]12)C#N)C#N)(C#[O])(C#[O])(C#[O])Cl.O=C(C)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: 6.7065 ± 0.0004 Å
• b: 24.786 ± 0.001 Å
• c: 12.0178 ± 0.0006 Å
• α: 90°
• β: 100.237 ± 0.005°
• γ: 90°
• Cell volume: 1965.89 ± 0.18 ų
• Cell temperature: 100.7 ± 0.9 K
• Ambient diffraction temperature: 100.7 ± 0.9 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No