Information card for entry 4332913

Structure parameters

• Formula: C27 H24 N9 O12 Re3 S3
• Calculated formula: C27 H24 N9 O12 Re3 S3
• SMILES: [Re]12(C#[O])(C#[O])(C#[O])[S]=C(NC)n3[n]1c(cc3O[Re]1(C#[O])(C#[O])(C#[O])[S]=C(NC)n3[n]1c(cc3O[Re]1(C#[O])(C#[O])(C#[O])[S]=C(NC)n3[n]1c(cc3O2)C)C)C
• Title of publication: Synthesis and Characterization of New Trimeric Rhenium(I) Complexes. The Influence of Steric Factors on the Size of Pyrazolonaterhenium(I) Metallomacrocycles
• Authors of publication: Barbazán, Paula; Carballo, Rosa; Casas, José S.; García-Martínez, Emilia; Pereiras-Gabián, Gumersindo; Sánchez, Agustín; Vázquez-López, Ezequiel M.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7323 - 7330
• a: 21.725 ± 0.002 Å
• b: 17.5813 ± 0.0019 Å
• c: 13.8866 ± 0.0014 Å
• α: 90°
• β: 98.358 ± 0.002°
• γ: 90°
• Cell volume: 5247.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No