Information card for entry 4510856

Structure parameters

• Formula: C63 H82 Br N3 O4
• Calculated formula: C63 H82 Br N3 O4
• SMILES: Brc1ccc(CC2c3c(OC)c(cc(c3)C(C)(C)C)Cc3c(OC)c(C(c4c(OC)c(Cc5c(OC)c2cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)CC)cc(c3)C(C)(C)C)cc1.N#CC.N#CC.N#CC
• Title of publication: Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate Conformation: Control of the Inclusion Behavior Depending on the Bridge Substituents
• Authors of publication: Fischer, Conrad; Bombicz, Petra; Seichter, Wilhelm; Katzsch, Felix; Weber, Edwin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2445
• a: 10.0975 ± 0.0002 Å
• b: 23.5055 ± 0.0004 Å
• c: 12.3564 ± 0.0002 Å
• α: 90°
• β: 100.877 ± 0.001°
• γ: 90°
• Cell volume: 2880.06 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2243
• 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