Information card for entry 2233651

Structure parameters

• Common name: <i>C</i>-Methylcalix[4]resorcinarene‒1,4-bis(pyridin-3-yl)-2,3-diaza- 1,3-butadiene (1/2)
• Chemical name: 2,9,15,22-tetramethylpentacyclo[21.3.1.1^10,14^.0^3,8^.0^16,21^]octacosa- 1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaen- 5,6,11,13,18,19,24,26-octol‒1,4-bis(pyridin-3-yl)-2,3-diaza-1,3-butadiene (1/2)
• Formula: C56 H52 N8 O8
• Calculated formula: C56 H52 N8 O8
• SMILES: Oc1c2cc(c(O)c1)C(C)c1cc(c(O)cc1O)C(C)c1cc(c(O)cc1O)C(C)c1cc(c(O)cc1O)C2C.n1ccc(cc1)C=NN=Cc1ccncc1.n1ccc(cc1)C=NN=Cc1ccncc1
• Title of publication: <i>C</i>-Methylcalix[4]resorcinarene‒1,4-bis(pyridin-3-yl)-2,3-diaza-1,3-butadiene (1/2)
• Authors of publication: Udachin, Konstantin A.; Zaman, Md. Badruz; Ripmeester, John A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o261 - o262
• a: 12.2998 ± 0.001 Å
• b: 26.232 ± 0.002 Å
• c: 16.1097 ± 0.0013 Å
• α: 90°
• β: 109.324 ± 0.002°
• γ: 90°
• Cell volume: 4904.9 ± 0.7 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes