Information card for entry 7225891

Structure parameters

• Formula: C28 H26 Br Cl N4 O12
• Calculated formula: C28 H26 Br Cl N4 O12
• Title of publication: Accessing Centnerszwer's quasiracemate ‒ molecular shape controlled molecular recognition
• Authors of publication: Spaniol, Jacqueline M.; Wheeler, Kraig A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 69
• Pages of publication: 64921
• a: 7.7692 ± 0.0003 Å
• b: 9.6937 ± 0.0005 Å
• c: 10.7311 ± 0.0004 Å
• α: 102.275 ± 0.003°
• β: 93.038 ± 0.002°
• γ: 107.62 ± 0.003°
• Cell volume: 746.66 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No