Information card for entry 7213653

Structure parameters

• Formula: C40 H36 Cd N6 O14
• Calculated formula: C40 H36 Cd N6 O14
• SMILES: [Cd]1234(OC(=O)c5[n]3c(cc(O)c5)C(=O)O1)OC(=O)c1[n]4c(cc(O)c1)C(=O)O2.[nH+]1c2ccccc2c(N)c2ccccc12.[nH+]1c2ccccc2c(N)c2ccccc12.O.O.O.O
• Title of publication: Crystal engineering with coordination compounds of 2,6-dicarboxy-4-hydroxypyridine and 9-aminoacridine fragments driven by different nature of the face-to-face π⋯π stacking
• Authors of publication: Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Zarghami, Sara; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T.; Habibi, Morteza; Shamsipur, Mojtaba
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1359
• a: 12.058 ± 0.0012 Å
• b: 13.9067 ± 0.0014 Å
• c: 14.0032 ± 0.0015 Å
• α: 111.967 ± 0.001°
• β: 115.126 ± 0.001°
• γ: 94.003 ± 0.002°
• Cell volume: 1897.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No