Information card for entry 7212678

Structure parameters

• Formula: C152 H88 Co4 N44
• Calculated formula: C152 H88 Co4 N44
• SMILES: c12=Nc3n4c(N=c5[n]6c(N=c7n8c(=Nc(c9c1cccc9)[n]2[Co]468[n]1cc[n](cc1)[Co]124n6c8=Nc9[n]4c(=Nc4n2c(N=c2[n]1c(N=c6c1c8cccc1)c1ccccc21)c1ccccc41)c1ccccc91)c1ccccc71)c1ccccc51)c1ccccc31.c12=Nc3n4[Co]56([n]2c(c2c1cccc2)N=c1n5c(=Nc2[n]6c(=Nc4c4ccccc34)c3c2cccc3)c2c1cccc2)[n]1ccncc1.c1cnccn1.n1ccncc1.c12=Nc3[n]4c(=Nc5n6c(N=c7[n]8c(N=c(c9c1cccc9)n2[Co]468[n]1ccncc1)c1ccccc71)c1ccccc51)c1ccccc31.c1cnccn1
• 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: 11.9041 ± 0.0018 Å
• b: 14.8949 ± 0.0022 Å
• c: 18.2861 ± 0.0027 Å
• α: 103.601 ± 0.011°
• β: 90.669 ± 0.01°
• γ: 98.66 ± 0.011°
• Cell volume: 3111.7 ± 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: 0.185
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No