Information card for entry 7226125

Structure parameters

• Formula: C13 H11 I N2 S
• Calculated formula: C13 H11 I N2 S
• SMILES: Ic1c(NC(=S)Nc2ccccc2)cccc1
• 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: 12.7772 ± 0.0011 Å
• b: 5.1405 ± 0.0004 Å
• c: 20.7792 ± 0.0016 Å
• α: 90°
• β: 99.085 ± 0.005°
• γ: 90°
• Cell volume: 1347.68 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No