Information card for entry 4500519

Structure parameters

• Formula: C8 H8 Cd Cl N6 O6
• Calculated formula: C8 H8 Cd Cl N6 O6
• Title of publication: Superlative Scaffold of 1,2,4-Triazole Derivative of Glycine Steering Linear Chain to a Chiral Helicate
• Authors of publication: Dirtu, Marinela M.; Neuhausen, Christine; Naik, Anil D.; Léonard, Alexandre; Robert, Francois; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1375
• a: 12.164 ± 0.002 Å
• b: 7.6685 ± 0.0015 Å
• c: 15.945 ± 0.003 Å
• α: 90°
• β: 101.51 ± 0.03°
• γ: 90°
• Cell volume: 1457.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No