Information card for entry 7226124

Structure parameters

• Formula: C7 H7 I N2 O
• Calculated formula: C7 H7 I N2 O
• SMILES: Ic1ccc(NC(=O)N)cc1
• Title of publication: The impact of modular substitution on crystal packing: the tale of two ureas
• Authors of publication: Koshti, Vijay S.; Thorat, Shridhar H.; Gote, Ravindra P.; Chikkali, Samir H.; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7078
• a: 4.6211 ± 0.0007 Å
• b: 5.2775 ± 0.0008 Å
• c: 16.932 ± 0.003 Å
• α: 90°
• β: 96.344 ± 0.002°
• γ: 90°
• Cell volume: 410.41 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.015
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No