Information card for entry 7036621

Structure parameters

• Formula: C28 H28 F3 N4 O8 Re S3
• Calculated formula: C28 H28 F3 N4 O8 Re S3
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2c3ccc4ccc5ccc([n]1c5c24)CSCCOCCSC3)[n]1cc[nH]c1.S(=O)(=O)([O-])C(F)(F)F.CC(=O)C
• Title of publication: Re(i) derivatives functionalised with thioether crowns containing the 1,10-phenanthroline subunit as a new class of chemosensors.
• Authors of publication: Casula, Arianna; Nairi, Valentina; Fernández-Moreira, Vanesa; Laguna, Antonio; Lippolis, Vito; Garau, Alessandra; Gimeno, M Concepción
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18506 - 18517
• a: 7.8582 ± 0.0016 Å
• b: 21.123 ± 0.004 Å
• c: 9.834 ± 0.002 Å
• α: 90°
• β: 102.49 ± 0.03°
• γ: 90°
• Cell volume: 1593.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0139
• Residual factor for significantly intense reflections: 0.0138
• Weighted residual factors for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No