Information card for entry 7111505

Structure parameters

• Common name: Compound 3
• Formula: C240 H336 Cd2 N24
• Calculated formula: C240 H336 Cd2 N24
• SMILES: c12c3c(CCCCCC)ccc(c3c3n1[Cd]14567(n8c(=Nc9c%10c(ccc(c%10c(=N2)[n]19)CCCCCC)CCCCCC)c1c(c8=Nc2c8c(c(=N3)[n]52)c(ccc8CCCCCC)CCCCCC)c(ccc1CCCCCC)CCCCCC)[n]12c3c5c(c(ccc5CCCCCC)CCCCCC)c2=Nc2c5c(ccc(c5c5[n]72[Cd]27891(n1c%10=Nc%11c%12c(c(=Nc%13c%14c(c(N=c%15c%16c(c(N=c1c1c%10c(ccc1CCCCCC)CCCCCC)[n]2%15)c(ccc%16CCCCCC)CCCCCC)n7%13)c(ccc%14CCCCCC)CCCCCC)[n]9%11)c(ccc%12CCCCCC)CCCCCC)[n]16c(=Nc2[n]48c(=N5)c4c2c(ccc4CCCCCC)CCCCCC)c2c(c(ccc2CCCCCC)CCCCCC)c1=N3)CCCCCC)CCCCCC)CCCCCC
• Title of publication: First example of a di-cadmium tris-phthalocyanine triple-decker sandwich complex
• Authors of publication: Chambrier, Isabelle; Hughes, David L.; Swarts, Jannie C.; Isare, Benjamin; Cook, Michael J.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 33
• Pages of publication: 3504 - 3506
• a: 13.081 ± 0.003 Å
• b: 20.24 ± 0.004 Å
• c: 22.548 ± 0.005 Å
• α: 108.83 ± 0.03°
• β: 105.91 ± 0.03°
• γ: 101.51 ± 0.03°
• Cell volume: 5155 ± 3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No