Information card for entry 7247867

Structure parameters

• Formula: C12 H22 I N O4
• Calculated formula: C12 H22 I 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: 5.4467 ± 0.0008 Å
• b: 11.4173 ± 0.0018 Å
• c: 25.107 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1561.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No