Information card for entry 7203757

Structure parameters

• Formula: C82 H56 N20 O2 Zn2
• Calculated formula: C82 H56 N20 O2 Zn2
• SMILES: c12=Nc3[n]4c(=Nc5n6c(N=c7[n]8c(N=c(c9c1cccc9)n2[Zn]468[n]1ccc(cc1)/C=C/c1cc[n](cc1)[Zn]124[n]6c8c9ccccc9c6=Nc6n1c(N=c1[n]2c(N=c2n4c(=N8)c4c2cccc4)c2c1cccc2)c1c6cccc1)c1ccccc71)c1ccccc51)c1ccccc31.O=CN(C)C.O=CN(C)C
• Title of publication: Bipyridine conformations control the solid-state supramolecular chemistry of zinc(ii) phthalocyanine with bipyridines
• Authors of publication: Zeng, Qingdao; Wu, Dongxia; Wang, Chen; Lu, Jun; Ma, Baocheng; Shu, Chunying; Ma, Hongwei; Li, Yan; Bai, Chunli
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 38
• Pages of publication: 243
• a: 10.886 ± 0.002 Å
• b: 12.317 ± 0.003 Å
• c: 14.535 ± 0.003 Å
• α: 65.05 ± 0.03°
• β: 76.62 ± 0.03°
• γ: 70.07 ± 0.03°
• Cell volume: 1652.4 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No