Information card for entry 7226123

Structure parameters

• Formula: C7 H7 I N2 O
• Calculated formula: C7 H7 I N2 O
• SMILES: Ic1cc(NC(=O)N)ccc1
• 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: 21.4515 ± 0.0004 Å
• b: 8.4446 ± 0.0001 Å
• c: 8.9977 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629.93 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No