Information card for entry 2205535

Structure parameters

• Chemical name: catena-Poly[di-μ~3~-benzoato-tetra-μ~2~-benzoato-dipyrroletricadmium(II)]
• Formula: C50 H38 Cd3 N2 O12
• Calculated formula: C50 H38 Cd3 N2 O12
• SMILES: [Cd]1234([O]5[Cd]67([O](=C5c5ccccc5)[Cd]589%10([O]([Cd]%11%12([O]8C(=[O]9)c8ccccc8)([O]=C(O%10)c8ccccc8)[O]8[Cd]9([O]=C8c8ccccc8)([O]%11C(=[O]9)c8ccccc8)([O]=C(O%12)c8ccccc8)n8cccc8)C(=[O]75)c5ccccc5)n5cccc5)([O]1C(=[O]6)c1ccccc1)([O]=C(O2)c1ccccc1)n1cccc1)[O]1[Cd]2([O]=C1c1ccccc1)([O]3C(=[O]2)c1ccccc1)([O]=C(O4)c1ccccc1)n1cccc1
• Title of publication: <i>catena</i>-Poly[di-μ~3~-benzoato-tetra-μ~2~-benzoato-dipyrroletricadmium(II)]
• Authors of publication: Xuan-Wen Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m662 - m663
• a: 27.937 ± 0.009 Å
• b: 8.828 ± 0.003 Å
• c: 19.072 ± 0.006 Å
• α: 90°
• β: 93.974 ± 0.006°
• γ: 90°
• Cell volume: 4692 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0903
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes