Information card for entry 7205901

Structure parameters

• Common name: benzodiazacoronand
• Chemical name: N-(4,19-Dioxo-2,8,15,21-tetraoxa-5,18-diazatricyclohexacosa- -1(25),9(14),10,12,22(26),23-hexaen-26-yl)-benzamide
• Formula: C57 H70 N6 O20
• Calculated formula: C57 H70 N6 O20
• SMILES: O=C(Nc1c2OCC(=O)NCCOc3c(OCCNC(=O)COc1ccc2)cccc3)c1ccccc1.O.O.O.O=C(C)C
• Title of publication: Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations.
• Authors of publication: Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 6423 - 6433
• a: 11.932 ± 0.002 Å
• b: 16.268 ± 0.003 Å
• c: 16.358 ± 0.003 Å
• α: 77.24 ± 0.03°
• β: 72.99 ± 0.03°
• γ: 72.58 ± 0.03°
• Cell volume: 2866 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.82657 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No