Information card for entry 7212679

Structure parameters

• Formula: C108 H60 Co3 N30
• Calculated formula: C108 H60 Co3 N30
• SMILES: [n]1(ccncc1)[Co]123([n]4c5=Nc6n3c(N=c3c7c(c([n]13)N=c1c3ccccc3c(=Nc4c3c5cccc3)n21)cccc7)c1ccccc61)[n]1ccncc1.c12=Nc3[n]4c(=Nc5n6c(N=c7[n]8c(N=c(c9c1cccc9)n2[Co]468[n]1cc[n](cc1)[Co]124[n]6c8=Nc9n4c(N=c4[n]2c(N=c2n1c(=Nc6c1c8cccc1)c1ccccc21)c1ccccc41)c1ccccc91)c1ccccc71)c1ccccc51)c1ccccc31
• Title of publication: Pyrazine control of the supramolecular chemistry of iron(ii) and cobalt(ii) phthalocyanines
• Authors of publication: Janczak, Jan; Kubiak, Ryszard
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3599
• a: 11.597 ± 0.002 Å
• b: 13.436 ± 0.003 Å
• c: 14.524 ± 0.003 Å
• α: 103.62 ± 0.02°
• β: 98.36 ± 0.01°
• γ: 94.92 ± 0.01°
• Cell volume: 2159.1 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0986
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No