Information card for entry 7226130

Structure parameters

• Formula: C14 H13 I N2 O S
• Calculated formula: C14 H13 I N2 O S
• SMILES: Ic1cc(NC(=S)Nc2cc(OC)ccc2)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: 8.1518 ± 0.0006 Å
• b: 18.2688 ± 0.0013 Å
• c: 9.5334 ± 0.0007 Å
• α: 90°
• β: 93.672 ± 0.001°
• γ: 90°
• Cell volume: 1416.83 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No