Information card for entry 2213334

Structure parameters

• Chemical name: catena-Poly[[(10,11,12,13-tetrahydro-4,5,9,14- tetraazabenzo[b]triphenylene)cadmium(II)]-di-μ-chlorido]
• Formula: C18 H14 Cd Cl2 N4
• Calculated formula: C18 H14 Cd Cl2 N4
• SMILES: [Cd]12([Cl][Cd]3([Cl]2)[n]2c4c5[n]3cccc5c3nc5c(nc3c4ccc2)CCCC5)(Cl)(Cl)[n]2c3c4[n]1cccc4c1nc4c(nc1c3ccc2)CCCC4
• Title of publication: <i>catena</i>-Poly[[(10,11,12,13-tetrahydro-4,5,9,14-tetraazabenzo[<i>b</i>]triphenylene)cadmium(II)]-di-μ-chlorido]: a stair-like one-dimensional polymer
• Authors of publication: Guang-Bo Che; Jian Wang; Xiu-Ying Li; Lu Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1256 - m1258
• a: 6.8116 ± 0.0004 Å
• b: 10.0669 ± 0.0006 Å
• c: 12.8482 ± 0.0008 Å
• α: 102.707 ± 0.001°
• β: 94.123 ± 0.001°
• γ: 97.047 ± 0.001°
• Cell volume: 848.49 ± 0.09 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0241
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes