Information card for entry 1553911

Structure parameters

• Chemical name: {7,16-bis[2-(prop-2-yn-1-yloxy)benzoyl]-5,14-dihydrodibenzo[b,i][1,4,8,11]tetraazacyclotetradecinato(2-)k^4^N} zinc(II)
• Formula: C46 H50 N4 O8 S4 Zn
• Calculated formula: C46 H50 N4 O8 S4 Zn
• SMILES: [N]12c3c([N]4=CC(C(=O)c5ccccc5OCC#C)=CN5c6ccccc6N([Zn]145[O]=S(C)C)C=C(C(=O)c1c(OCC#C)cccc1)C=2)cccc3.O=S(C)C.O=S(C)C.CS(=O)C
• 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: 11.2639 ± 0.0012 Å
• b: 15.6341 ± 0.0017 Å
• c: 13.7495 ± 0.0015 Å
• α: 90°
• β: 110.204 ± 0.002°
• γ: 90°
• Cell volume: 2272.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No