Information card for entry 7225890

Structure parameters

• Formula: C14 H18 Br Cl N4 O8
• Calculated formula: C14 H18 Br Cl N4 O8
• SMILES: Br[C@H](CC(=O)O)C(=O)[O-].Cl[C@H](C(=O)[O-])CC(=O)O.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1
• 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: 8.1185 ± 0.0008 Å
• b: 8.2996 ± 0.0008 Å
• c: 8.8998 ± 0.0009 Å
• α: 100.911 ± 0.005°
• β: 106.931 ± 0.005°
• γ: 117.952 ± 0.004°
• Cell volume: 467.58 ± 0.09 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: 0.0333
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No