Information card for entry 4335035

Structure parameters

• Formula: C58 H66 Cl3 N11
• Calculated formula: C57 H64 Cl N11
• SMILES: C1c2ccc(CN(Cc3ccccc3)Cc3ccc(C[NH+]4Cc5ccc(CN(Cc6ccccc6)Cc6ccc(CN1Cc1ccc(CN(Cc7ccccc7)Cc7ccc(C4)[nH]7)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.[Cl-]
• 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: 16.024 ± 0.003 Å
• b: 15.833 ± 0.003 Å
• c: 23.489 ± 0.005 Å
• α: 90°
• β: 109.111 ± 0.006°
• γ: 90°
• Cell volume: 5630.9 ± 1.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No