Information card for entry 1550070

Structure parameters

• Formula: C74 H108 N4 O4 Si2 Zn
• Calculated formula: C74 H108 N4 O4 Si2 Zn
• SMILES: [Zn]123([OH]C)([OH]C)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)C#C[Si](C(C)C)(C(C)C)C(C)C.OC.OC
• Title of publication: Tailored homo- and hetero- lanthanide porphyrin dimers: a synthetic strategy for integrating multiple spintronic functionalities into a single molecule.
• Authors of publication: Le Roy, Jennifer J.; Cremers, Jonathan; Thomlinson, Isabel A.; Slota, Michael; Myers, William K.; Horton, Peter H.; Coles, Simon J.; Anderson, Harry L.; Bogani, Lapo
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 45
• Pages of publication: 8474 - 8481
• a: 8.05199 ± 0.00012 Å
• b: 13.9466 ± 0.0002 Å
• c: 31.93 ± 0.0005 Å
• α: 90°
• β: 90.63 ± 0.0013°
• γ: 90°
• Cell volume: 3585.45 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No