Information card for entry 2209186

Structure parameters

• Chemical name: Poly[μ-benzene-1,3-dicarboxylato-[(2-phenyl-1H-1,3,7,8- tetraazacyclopenta[l]phenanthrene)cadmium(II)]]
• Formula: C27 H16 Cd N4 O4
• Calculated formula: C27 H16 Cd N4 O4
• SMILES: [Cd]1234([n]5cccc6c7c(c8ccc[n]1c8c56)nc(c1ccccc1)[nH]7)[O]=C(O2)c1cccc(c1)C(=O)O[Cd]12([n]5cccc6c7c(c8ccc[n]1c8c56)nc(c1ccccc1)[nH]7)[O]=C(O2)c1cccc(c1)C(O3)=[O][Cd]123([n]5cccc6c7c(c8ccc[n]1c8c56)nc(c1ccccc1)[nH]7)[O]=C(O4)c1cccc(c1)C1=[O][Cd]4(O1)([n]1cccc5c6c(c7ccc[n]4c7c15)nc(c1ccccc1)[nH]6)OC(=O)c1cccc(C(=[O]2)O3)c1
• Title of publication: Poly[[(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene)cadmium(II)]-μ-benzene-1,3-dicarboxylato]
• Authors of publication: Guang-Bo Che; Chun-Bo Liu; Liang Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1241 - m1243
• a: 15.254 ± 0.003 Å
• b: 16.018 ± 0.003 Å
• c: 19.069 ± 0.004 Å
• α: 90°
• β: 109.56 ± 0.03°
• γ: 90°
• Cell volume: 4390.4 ± 1.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes