Information card for entry 8106529

Structure parameters

• Common name: 2,5-diiodo-4-nitroimidzole
• Chemical name: 2,5-diiodo-4-nitroimidzole
• Formula: C3 H2 I2 N3 O2.5
• Calculated formula: C3 H2 I2 N3 O2.5
• SMILES: Ic1[nH]c(I)c(n1)N(=O)=O.O
• Title of publication: Crystal structure of 2,5-diiodo-4-nitro-1H-imidazole hemihydrate, C6H4I4N6O5
• Authors of publication: Lizhen, Chen; Pengbao, Lian; Jianlong, Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 337 - 338
• a: 16.6477 ± 0.0008 Å
• b: 8.1899 ± 0.0004 Å
• c: 12.2143 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665.33 ± 0.14 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No