Information card for entry 1553910

Structure parameters

• Chemical name: 7,16-[2,2'-(hexano-2,4-diyne-1,6-dioxy)-dibenzoylo]-5,14-dihydrodibenzo[b,i][1,4,8,11]tetraazacyclotetradecine
• Formula: C38 H26 N4 O4
• Calculated formula: C38 H26 N4 O4
• SMILES: [nH]1cc2C(=O)c3c(OCC#CC#CCOc4c(C(=O)c(cnc5c1cccc5)c[nH]c1c(nc2)cccc1)cccc4)cccc3
• Title of publication: One-flask synthesis of dibenzotetraaza[14]annulene cyclic congeners bearing buta-1,3-diyne bridges
• Authors of publication: Zwoliński, K. M.; Sieroń, L.; Eilmes, J.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 171
• a: 21.1618 ± 0.0016 Å
• b: 11.9414 ± 0.0011 Å
• c: 23.2097 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5865.1 ± 0.8 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No