Information card for entry 4107615

Structure parameters

• Common name: Compound_1_4_Pressed_to_3GPa
• Formula: C18 H14 I2 N4 O2
• Calculated formula: C18 H14 I2 N4 O2
• SMILES: c1cc(ccn1)CNC(=O)C(=O)NCc1ccncc1.C(#CC#CI)I
• Title of publication: Pressure-Induced Polymerization of Diiodobutadiyne in Assembled Cocrystals
• Authors of publication: Christopher Wilhelm; Stephen A. Boyd; Samrat Chawda; Frank W. Fowler; Nancy S. Goroff; Gary P. Halada; Clare P. Grey; Joseph W. Lauher; Liang Luo; C. David Martin; John B. Parise; Cathy Tarabrella; Jeffrey A. Webb
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4415 - 4420
• a: 5.025 ± 0.003 Å
• b: 7.676 ± 0.004 Å
• c: 13.931 ± 0.008 Å
• α: 74.067 ± 0.009°
• β: 89.448 ± 0.011°
• γ: 75.687 ± 0.008°
• Cell volume: 499.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No