Information card for entry 4121486

Structure parameters

• Formula: C7 H5 Cl2 N3
• Calculated formula: C7 H5 Cl2 N3
• SMILES: Clc1nc(nc(Cl)c1)NCC#C
• Title of publication: Investigating the proteome reactivity and selectivity of aryl halides.
• Authors of publication: Shannon, D. Alexander; Banerjee, Ranjan; Webster, Elizabeth R.; Bak, Daniel W.; Wang, Chu; Weerapana, Eranthie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 9
• Pages of publication: 3330 - 3333
• a: 4.0955 ± 0.0003 Å
• b: 9.3869 ± 0.0006 Å
• c: 10.9006 ± 0.0006 Å
• α: 92.236 ± 0.003°
• β: 98.986 ± 0.003°
• γ: 97.468 ± 0.004°
• Cell volume: 409.66 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No