Information card for entry 7117762

Structure parameters

• Formula: C110 H56 Br2
• Calculated formula: C110 H56 Br2
• SMILES: c1(ccc(cc1)C12c3ccc(cc3)C#Cc3cc(ccc3)C#CC#Cc3cccc(C#Cc4ccc(C(c5ccc(cc5)Br)(c5ccc(cc5)C#Cc5cc(ccc5)C#CC#Cc5cccc(C#Cc6ccc2cc6)c5)c2ccc(cc2)C#Cc2cccc(c2)C#CC#Cc2cccc(C#Cc5ccc1cc5)c2)cc4)c3)Br
• Title of publication: Continuous flow synthesis of a carbon-based molecular cage macrocycle via a three-fold homocoupling reaction
• Authors of publication: Melanie Kitchin; Kristina Konstas; Christopher J. Sumby; Milena L. Czyz; Peter Valente; Matthew R. Hill; Anastasios Polyzos; Christian J. Doonan
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14231
• a: 39.709 ± 0.006 Å
• b: 39.709 ± 0.006 Å
• c: 39.724 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 62637 ± 18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.2968
• Weighted residual factors for all reflections included in the refinement: 0.3186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No