Information card for entry 7015962

Structure parameters

• Formula: C100 H105 B F25 N13 O41 S7 Zn2
• Calculated formula: C100 H105 B F25 N13 O41 S7 Zn2
• SMILES: c12c3[n]4c(c5[n](cccc5)[Zn]4([OH2])([n]2cccc1)[F][B](F)(F)F)cc(c3)c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(c2cc[n+](Cc3ccc(c4cc5c6cccc[n]6[Zn]6([n]5c(c4)c4[n]6cccc4)([F][B](F)(F)F)[OH2])cc3)cc2)cc1.FC(F)(F)S(=O)(=O)[O-].O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].CN(=O)=O.CN(=O)=O.CN(=O)=O.[OH2][Zn]12([n]3ccccc3c3cc(cc(c4cccc[n]24)[n]13)c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(c2cc[n+](Cc3ccc(c4cc5c6cccc[n]6[Zn]6([OH2])([OH2])([OH2])[n]5c(c4)c4cccc[n]64)cc3)cc2)cc1)([OH2])[OH2].O.O.c12ccccc1OCCOCCOCCOc1ccccc1OCCOCCOCCO2.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].CN(=O)=O.CN(=O)=O.CN(=O)=O.O.O
• Title of publication: Complexes of a [2]rotaxane ligand with terminal terpyridine groups.
• Authors of publication: Mercer, Darren J.; Loeb, Stephen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 24
• Pages of publication: 6385 - 6387
• a: 24.665 ± 0.014 Å
• b: 26.27 ± 0.015 Å
• c: 21.104 ± 0.012 Å
• α: 90°
• β: 108.612 ± 0.007°
• γ: 90°
• Cell volume: 12959 ± 13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.4726
• Residual factor for significantly intense reflections: 0.1241
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No