Information card for entry 1519180

Structure parameters

• Formula: C10 H8 Cl2 N4
• Calculated formula: C10 H8 Cl2 N4
• SMILES: Clc1nnc(Sc2nc(cc(n2)C)C)cc1
• Title of publication: C10H8Cl2N4
• Authors of publication: Blake, Alexander J.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1997
• Pages of publication: 1206
• a: 7.23 ± 0.001 Å
• b: 15.594 ± 0.003 Å
• c: 19.618 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2211.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No