Information card for entry 1550068

Structure parameters

• Formula: C87 H127 Co Gd N4 O9 P3 Si2
• Calculated formula: C87.0084 H127.021 Co Gd N4 O9.0063 P3.0021 Si2
• SMILES: [Gd]12345(O[P]([Co]6789([P](O1)(OCC)OCC)([P](O2)(OCC)OCC)[cH]1[cH]6[cH]7[cH]8[cH]91)(OCC)OCC)[n]1c2=C(c6n5c(C(=c5[n]4c(C(=c4n3c(=C(c1cc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc5)C#C[Si](C(C)C)(C(C)C)C(C)C)cc6)c1cc(C(C)(C)C)cc(c1)C(C)(C)C
• 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: 16.25392 ± 0.00013 Å
• b: 38.80173 ± 0.00018 Å
• c: 16.36512 ± 0.00011 Å
• α: 90°
• β: 119.106 ± 0.001°
• γ: 90°
• Cell volume: 9017.85 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No