Information card for entry 7247870

Structure parameters

• Formula: C9 H16 Cl N O4
• Calculated formula: C9 H16 Cl N O4
• Title of publication: Analysis of short contacts in crystals of halogenated amino acids: atom–atom interactions vs. energy frameworks
• Authors of publication: De Beer, Francois J.; Jacobs, Frederick J. F.; Ntsila, Akho; Kama, Dumisani V.; Azov, Vladimir A.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 604 - 619
• a: 9.224 ± 0.0006 Å
• b: 5.0773 ± 0.0003 Å
• c: 13.2741 ± 0.0009 Å
• α: 90°
• β: 107.467 ± 0.002°
• γ: 90°
• Cell volume: 593 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No