Information card for entry 4024629

Structure parameters

• Formula: C36 H46 N4 O7
• Calculated formula: C36 H46 N4 O7
• SMILES: N1C(=O)c2cc(C(=O)NCCN3CCCOCCOCCOCCCN(CC1)Cc1c4oc5c(C3)cccc5c4ccc1)ccc2.O
• Title of publication: Anion Recognition by a Macrobicycle Based on a Tetraoxadiaza Macrocycle and an Isophthalamide Head Unit
• Authors of publication: Nicolas Bernier; Sílvia Carvalho; Feng Li; Rita Delgado; Vítor Félix
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4819 - 4827
• a: 10.9758 ± 0.0004 Å
• b: 12.2418 ± 0.0004 Å
• c: 14.2488 ± 0.0005 Å
• α: 95.135 ± 0.002°
• β: 106.852 ± 0.002°
• γ: 113.93 ± 0.002°
• Cell volume: 1627.19 ± 0.1 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: 0.0928
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No