Information card for entry 1500002

Structure parameters

• Formula: C14 H22 Cd Cl4 N8 O2
• Calculated formula: C14 H22 Cd Cl4 N8 O2
• SMILES: [Cd](Cl)(Cl)([Cl-])[Cl-].O.O.n1n2c(cc(nc2[nH+]c1)C)C.n1n2c(cc(nc2[nH+]c1)C)C
• Title of publication: Chlorocadmate(II) salts of two 1,2,4-triazolo[1,5-a]pyrimidine derivatives
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2008
• Journal volume: 882
• Pages of publication: 30 - 34
• a: 13.786 ± 0.0007 Å
• b: 9.4013 ± 0.0005 Å
• c: 17.6679 ± 0.0009 Å
• α: 90°
• β: 98.672 ± 0.001°
• γ: 90°
• Cell volume: 2263.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No