Information card for entry 1504276

Structure parameters

• Formula: C50 H38 Cl2 N10 O5
• Calculated formula: C50 H38 Cl2 N10 O5
• SMILES: Clc1nc2nc(n1)Nc1ccc3C4c5cc(OC)c(OC)cc5C(c5cc(Nc6nc(Cl)nc(n6)Nc6ccc7C8c9c(C(c%10c8ccc(N2)c%10)c7c6)cc(OC)c(OC)c9)ccc45)c3c1.O
• 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: 15.098 ± 0.003 Å
• b: 15.275 ± 0.003 Å
• c: 15.443 ± 0.003 Å
• α: 67.68 ± 0.03°
• β: 61.26 ± 0.03°
• γ: 75.64 ± 0.03°
• Cell volume: 2879.4 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No