Information card for entry 7023969

Structure parameters

• Formula: C48.5 H28 Cd Cl N13 O
• Calculated formula: C48.5 H28 Cd Cl N13 O
• SMILES: [Cd]12345[N]6=C7N=c8[n]1c(NC19[N]2=C(N=c2n3c(=NC6(N=c3n4c(=Nc4[n]5c(=N1)c1c4cccc1)c1c3cccc1)c1ccccc71)c1c2cccc1)c1c9cccc1)c1c8cccc1.ClCCl.O
• Title of publication: First example of a hexadentate bicyclic phthalocyanine analogue containing a divalent metal center.
• Authors of publication: Fukuda, Takamitsu; Shigeyoshi, Natsuko; Fuyuhiro, Akira; Ishikawa, Naoto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 47
• Pages of publication: 16486 - 16489
• a: 12.6992 ± 0.0008 Å
• b: 14.0976 ± 0.0009 Å
• c: 25.2607 ± 0.0018 Å
• α: 91.219 ± 0.006°
• β: 94.558 ± 0.007°
• γ: 93.611 ± 0.007°
• Cell volume: 4497.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No