Information card for entry 4335034

Structure parameters

• Formula: C32 H43 N9 O
• Calculated formula: C32 H43 N9 O
• SMILES: C1c2ccc(CN(C)Cc3ccc(CN4Cc5ccc(CN(C)Cc6ccc(CN1Cc1ccc(C4)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.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: 10.7107 ± 0.0008 Å
• b: 11.4969 ± 0.0009 Å
• c: 14.4633 ± 0.0011 Å
• α: 99.001 ± 0.002°
• β: 101.778 ± 0.002°
• γ: 111.484 ± 0.002°
• Cell volume: 1569.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No