Information card for entry 7203758

Structure parameters

• Formula: C45 H30 N10 Zn
• Calculated formula: C45 H30 N10 Zn
• SMILES: [Zn]123([n]4c5=Nc6n3c(N=c3[n]2c(N=c2n1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[n]1ccc(cc1)CCCc1ccncc1
• 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: 9.2854 ± 0.0019 Å
• b: 20.135 ± 0.004 Å
• c: 18.572 ± 0.004 Å
• α: 90°
• β: 90.15 ± 0.03°
• γ: 90°
• Cell volume: 3472.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2524
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No