Information card for entry 7039834

Structure parameters

• Formula: C44 H35 N5 O4
• Calculated formula: C44 H35 N5 O4
• SMILES: Oc1c2cc(cc1C=Nc1ccccc1Oc1ccccc1N=Cc1c(O)c(cc(c1)C)C=Nc1ccccc1Oc1ccccc1N=C2)C.N#CC
• Title of publication: Structural studies of Schiff-base [2 + 2] macrocycles derived from 2,2'-oxydianiline and the ROP capability of their organoaluminium complexes.
• Authors of publication: Yang, Wenxue; Zhao, Ke-Qing; Prior, Timothy J.; Hughes, David L.; Arbaoui, Abdessamad; Elsegood, Mark R. J.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 11990 - 12005
• a: 11.0841 ± 0.0006 Å
• b: 12.2117 ± 0.0006 Å
• c: 13.8841 ± 0.0007 Å
• α: 86.13 ± 0.001°
• β: 74.978 ± 0.001°
• γ: 89.636 ± 0.001°
• Cell volume: 1810.81 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No