Information card for entry 1550072

Structure parameters

• Formula: C77.5 H96 Cl N7 Si2 Zn
• Calculated formula: C77.5 H96 Cl N7 Si2 Zn
• SMILES: [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)C#C[Si](CCCC#N)(C(C)C)C(C)C)cc2)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)cc3)C#C[Si](CCCC#N)(C(C)C)C(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[n]1ccccc1.ClCCl
• 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: 13.171 ± 0.0004 Å
• b: 14.3764 ± 0.0004 Å
• c: 19.9456 ± 0.0006 Å
• α: 90.736 ± 0.002°
• β: 91.97 ± 0.002°
• γ: 108.933 ± 0.003°
• Cell volume: 3569.14 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• 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