Information card for entry 1508729

Structure parameters

• Formula: C11 H10 N4
• Calculated formula: C11 H10 N4
• Title of publication: Highly Regioselective C-N Bond Formation through C-H Azolation of Indoles Promoted by Iodine in Aqueous Media.
• Authors of publication: Wu, Wen-Bin; Huang, Jing-Mei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5832 - 5835
• a: 6.8519 ± 0.0005 Å
• b: 8.8049 ± 0.0006 Å
• c: 16.1947 ± 0.0012 Å
• α: 93.122 ± 0.004°
• β: 102.154 ± 0.004°
• γ: 93.106 ± 0.004°
• Cell volume: 951.55 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1648
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No