Information card for entry 1515393

Structure parameters

• Formula: C37 H32 Cl2 N4 O2 S12
• Calculated formula: C37 H32 Cl2 N4 O2 S12
• SMILES: C1(SC2=C(CN3C4(c5ccccc5)C5(c6ccccc6)N(C(=O)N4C2)CC2=C(CN5C3=O)SC(=C3SC(=C(S3)SC)SC)S2)S1)=C1SC(=C(S1)SC)SC.C(Cl)Cl
• Title of publication: Fused glycoluril-tetrathiafulvalene molecular clips as receptors for neutral electron acceptor guests.
• Authors of publication: Cotelle, Yoann; Allain, Magali; Legoupy, Stéphanie; Hudhomme, Piétrick
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2590 - 2593
• a: 12.722 ± 0.002 Å
• b: 13.0363 ± 0.0007 Å
• c: 13.7737 ± 0.0008 Å
• α: 75.631 ± 0.005°
• β: 88.85 ± 0.006°
• γ: 85.215 ± 0.005°
• Cell volume: 2205.2 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1544
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No