Information card for entry 7204310

Structure parameters

• Formula: C62 H64 Cl3 N5 Zn
• Calculated formula: C62 H64 Cl3 N5 Zn
• SMILES: [Zn]123(n4c5=Cc6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)cc2)/C=C/c1ccccc1)cc3)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)cc6)[n]1ccccc1.ClC(Cl)Cl
• Title of publication: Making conjugated connections to porphyrins: a comparison of alkyne, alkene, imine and azo links
• Authors of publication: Screen, Thomas E. O.; Blake, Iain M.; Rees, Leigh H.; Clegg, William; Borwick, Simon J.; Anderson, Harry L.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 320
• a: 15.839 ± 0.003 Å
• b: 19.805 ± 0.005 Å
• c: 18.687 ± 0.004 Å
• α: 90°
• β: 111.46 ± 0.01°
• γ: 90°
• Cell volume: 5456 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2535
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No