Information card for entry 4031095

Structure parameters

• Formula: C136 H120 F12 N24 O12 Pd6 S16
• Calculated formula: C136 H120 F12 N24 O12 Pd6 S16
• SMILES: C12=C3c4ccccc4C(c4ccccc34)=C3SC4=C(c5cc[n](cc5)[Pd]5([n]6ccc(C7=C(c8cc[n](cc8)[Pd]8([n]9ccc4cc9)[NH2]CC[NH2]8)SC(=C4c8ccccc8C(c8ccccc48)=C4SC8=C(c9cc[n](cc9)[Pd]9([n]%10ccc(C%11=C(c%12cc[n](cc%12)[Pd]%12([n]%13ccc8cc%13)[NH2]CC[NH2]%12)SC(=C8c%12ccccc%12C(c%12ccccc8%12)=C8SC%12=C(c%13cc[n](cc%13)[Pd]%13([n]%14ccc(C(=C(c%15cc[n](cc%15)[Pd]%15([n]%16ccc%12cc%16)[NH2]CC[NH2]%15)S2)S1)cc%14)[NH2]CC[NH2]%13)S8)S%11)cc%10)[NH2]CC[NH2]9)S4)S7)cc6)[NH2]CC[NH2]5)S3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Tuning the size of a redox-active tetrathiafulvalene-based self-assembled ring.
• Authors of publication: Bivaud, Sébastien; Goeb, Sébastien; Croué, Vincent; Allain, Magali; Pop, Flavia; Sallé, Marc
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 966 - 971
• a: 23.4015 ± 0.0002 Å
• b: 34.9475 ± 0.0002 Å
• c: 39.9599 ± 0.0004 Å
• α: 90°
• β: 91.391 ± 0.001°
• γ: 90°
• Cell volume: 32670.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2636
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.67 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No