Information card for entry 7151805

Structure parameters

• Formula: C7 H6 Cl N5
• Calculated formula: C7 H6 Cl N5
• SMILES: Clc1c(n2c(nnn2)N)cccc1
• Title of publication: Tandem regioselective synthesis of tetrazoles and related heterocycles using iodine.
• Authors of publication: Yella, Ramesh; Khatun, Nilufa; Rout, Saroj Kumar; Patel, Bhisma K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3235 - 3245
• a: 10.7905 ± 0.0004 Å
• b: 7.483 ± 0.0003 Å
• c: 11.7242 ± 0.0004 Å
• α: 90°
• β: 108.708 ± 0.002°
• γ: 90°
• Cell volume: 896.66 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No