Information card for entry 7102641

Structure parameters

• Chemical name: N-4-ethynyl-N'-4'-nitrophenylurea
• Formula: C15 H11 N3 O3
• Calculated formula: C15 H11 N3 O3
• SMILES: O=C(Nc1ccc(C#C)cc1)Nc1ccc(N(=O)=O)cc1
• Title of publication: Crystal engineering of urea alpha-network via I...O2N synthon and design of SHG active crystal N-4-iodophenyl-N'-4'-nitrophenylurea.
• Authors of publication: George, Sumod; Nangia, Ashwini; Lam, Chi-Keung; Mak, Thomas C W; Nicoud, Jean-François
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1202 - 1203
• a: 13.422 ± 0.003 Å
• b: 4.6511 ± 0.0009 Å
• c: 21.261 ± 0.004 Å
• α: 90°
• β: 94.97 ± 0.03°
• γ: 90°
• Cell volume: 1322.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No