Information card for entry 1550069

Structure parameters

• Formula: C87 H127 Co N4 O9 P3 Si2 Y
• Calculated formula: C87 H127 Co N4 O9 P3 Si2 Y
• SMILES: [Y]12345(O[P]([Co]6789([P](O1)(OCC)OCC)([P](O2)(OCC)OCC)[cH]1[cH]9[cH]8[cH]7[cH]61)(OCC)OCC)n1c2=C(c6[n]5c(=C(c5n4c(C(=c4[n]3c(C(=c1cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)C#C[Si](C(C)C)(C(C)C)C(C)C)cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)C#C[Si](C(C)C)(C(C)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: 18.266 ± 0.0003 Å
• b: 14.9061 ± 0.0002 Å
• c: 33.9132 ± 0.0005 Å
• α: 90°
• β: 104.455 ± 0.001°
• γ: 90°
• Cell volume: 8941.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No