Information card for entry 7131473

Structure parameters

• Formula: C9 H12 N2 O
• Calculated formula: C9 H12 N2 O
• Title of publication: Chiral carbonyl hypoiodites.
• Authors of publication: Mattila, Milla; Rissanen, Kari; Ward, Jas S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 4648 - 4651
• a: 9.7571 ± 0.0004 Å
• b: 7.3863 ± 0.0002 Å
• c: 12.0704 ± 0.0005 Å
• α: 90°
• β: 111.521 ± 0.004°
• γ: 90°
• Cell volume: 809.25 ± 0.06 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No