Information card for entry 7213317

Structure parameters

• Chemical name: 13,16–dibenzyl–2,6–dioxa–10,19–dithia–13,16–diazatricyclo [16.3.0^7,11^]heneicosa–1^18^,20,7^11^,8–tetraene
• Formula: C29 H32 N2 O2 S2
• Calculated formula: C29 H32 N2 O2 S2
• SMILES: s1c2c(cc1)OCCCOc1ccsc1CN(CCN(C2)Cc1ccccc1)Cc1ccccc1
• Title of publication: An effective self-templating ring closure method for mixed donor thiophene-based macrocycles
• Authors of publication: Halfpenny, Joan; Sloman, Zachary S.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1877
• a: 12.504 ± 0.011 Å
• b: 11.299 ± 0.01 Å
• c: 19.8 ± 0.02 Å
• α: 90°
• β: 113.3 ± 0.1°
• γ: 90°
• Cell volume: 2569 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No