Information card for entry 1504273

Structure parameters

• Formula: C57 H56 Cl2 N10 O5
• Calculated formula: C57 H56 Cl2 N10 O5
• SMILES: Clc1nc2Nc3cc4C5c6cc(Nc7nc(Cl)nc(Nc8cc9C%10c%11cc(Nc(n1)n2)ccc%11C(c1c%10cccc1)c9cc8)n7)ccc6C(c1c5cccc1)c4cc3.O1CCCC1.O1CCCC1.OC.OC.OC
• Title of publication: Triptycene-derived N(H)-bridged azacalixarenes: synthesis, structure, and encapsulation of small neutral molecules in the solid state.
• Authors of publication: Xue, Min; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5294 - 5297
• a: 12.432 ± 0.003 Å
• b: 21.192 ± 0.004 Å
• c: 19.724 ± 0.004 Å
• α: 90°
• β: 106.37 ± 0.03°
• γ: 90°
• Cell volume: 4986 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1713
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No