Information card for entry 7225887

Structure parameters

• Formula: C7 H9 Br N2 O4
• Calculated formula: C7 H9 Br N2 O4
• SMILES: BrC(C(=O)[O-])CC(=O)O.[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: 8.0994 ± 0.0004 Å
• b: 8.3605 ± 0.0004 Å
• c: 8.8967 ± 0.0007 Å
• α: 101.264 ± 0.003°
• β: 106.468 ± 0.003°
• γ: 118.411 ± 0.002°
• Cell volume: 467.59 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No