Information card for entry 7036622

Structure parameters

• Formula: C21 H18 Cl N2 O4 Re S2
• Calculated formula: C21 H18 Cl N2 O4 Re S2
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(Cl)[n]2c3ccc4ccc5ccc([n]1c5c24)CSCCOCCSC3
• 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: 10.086 ± 0.002 Å
• b: 13.533 ± 0.003 Å
• c: 16.015 ± 0.003 Å
• α: 90°
• β: 103.95 ± 0.03°
• γ: 90°
• Cell volume: 2121.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0236
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No