Information card for entry 7249008

Structure parameters

• Formula: C6 H5 Cd Cl3 N4
• Calculated formula: C6 H5 Cd Cl3 N4
• Title of publication: Crystallographic insight into the binding modes of group 12 metal cations with N7-alkylated purines
• Authors of publication: Panda, Subhra Jyoti; Agrawalla, Suraj Kumar; Purohit, Chandra Shekhar
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 33
• Pages of publication: 4418 - 4430
• a: 14.6036 ± 0.0006 Å
• b: 10.4826 ± 0.0003 Å
• c: 14.0963 ± 0.0006 Å
• α: 90°
• β: 114.117 ± 0.005°
• γ: 90°
• Cell volume: 1969.56 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No