Information card for entry 7226128

Structure parameters

• Formula: C13 H10 F I N2 O
• Calculated formula: C13 H10 F I N2 O
• SMILES: Ic1cc(NC(=O)Nc2ccc(F)cc2)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: 27.607 ± 0.006 Å
• b: 4.6224 ± 0.0011 Å
• c: 9.75 ± 0.002 Å
• α: 90°
• β: 93.235 ± 0.003°
• γ: 90°
• Cell volume: 1242.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No