Information card for entry 4332915

Structure parameters

• Formula: C42 H30 N9 O12 Re3 S3
• Calculated formula: C42 H30 N9 O12 Re3 S3
• SMILES: [Re]12([S]=C(Nc3ccccc3)n3[n]1c(cc3O[Re]1([S]=C(Nc3ccccc3)n3[n]1c(cc3O[Re]1([S]=C(Nc3ccccc3)n3[n]1c(cc3O2)C)(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O]
• 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: 19.0752 ± 0.0015 Å
• b: 16.8519 ± 0.0013 Å
• c: 19.367 ± 0.0015 Å
• α: 90°
• β: 112.146 ± 0.002°
• γ: 90°
• Cell volume: 5766.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1714
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No