Information card for entry 4335033

Structure parameters

• Formula: C39 H55 N11 O2
• Calculated formula: C39 H55 N11 O2
• SMILES: C1c2ccc(CN(C)Cc3ccc(CN4Cc5ccc(CN(C)Cc6ccc(CN1Cc1ccc(CN(C)Cc7ccc(C4)[nH]7)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.O.O
• Title of publication: Synthesis of Novel Polyazacryptands for Recognition of Tetrahedral Oxoanions and Their X-ray Structures
• Authors of publication: Debasish Jana; Ganesan Mani; Carola Schulzke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6427 - 6439
• a: 13.2379 ± 0.0016 Å
• b: 19.726 ± 0.002 Å
• c: 15.9349 ± 0.0019 Å
• α: 90°
• β: 103.309 ± 0.004°
• γ: 90°
• Cell volume: 4049.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2077
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No