Information card for entry 7200170

Structure parameters

• Formula: C12 H18 Cd N10 O10 P2
• Calculated formula: C12 H18 Cd N10 O10 P2
• SMILES: c1(nn(nn1)[Cd](n1nc(c2cc[nH+]cc2)nn1)(OP(=O)(O)O)(OP(=O)(O)O)([OH2])[OH2])c1cc[nH+]cc1
• Title of publication: In situ synthesis of 5-substituted-tetrazoles and metallosupramolecular co-ordination polymers
• Authors of publication: Yang, Wenbin; Lin, Xiang; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 67
• a: 6.9577 ± 0.0005 Å
• b: 9.1474 ± 0.0007 Å
• c: 9.4756 ± 0.0007 Å
• α: 100.334 ± 0.002°
• β: 105.472 ± 0.002°
• γ: 107.665 ± 0.002°
• Cell volume: 531.09 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No