Information card for entry 1507447

Structure parameters

• Common name: 01059
• Chemical name: CalixPyBz
• Formula: C100 H112 N8 O8
• Calculated formula: C100 H112 N8 O8
• Title of publication: Calix[4]arenes Linked to Multiple Bidentate N-Donors: Potential Ligands for Synthetic Modeling of Multinuclear Metalloenzymes
• Authors of publication: Spencer, Douglas J. E.; Johnson, Bryan J.; Johnson, Brian J.; Tolman, William B.
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1391
• a: 31.382 ± 0.009 Å
• b: 14.509 ± 0.005 Å
• c: 19.533 ± 0.006 Å
• α: 90°
• β: 101.269 ± 0.006°
• γ: 90°
• Cell volume: 8722 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No