Information card for entry 4100476

Structure parameters

• Formula: C88 H56 F8 Fe2 N4 O10
• Calculated formula: C88 H56 F8 Fe2 N4 O10
• SMILES: c1cc(cc[n]1[Fe]12([OH2])([O]=C(O[Fe]3([n]4ccc(cc4)C#N)([OH2])([O]=C(O1)c1c(cccc1c1ccc(F)cc1)c1ccc(F)cc1)[O]=C(O3)c1c(cccc1c1ccc(F)cc1)c1ccc(F)cc1)c1c(cccc1c1ccc(F)cc1)c1ccc(F)cc1)[O]=C(O2)c1c(cccc1c1ccc(F)cc1)c1ccc(F)cc1)C#N
• Authors of publication: Lambert, C.; Schelter, J.; Amthor, S.; Coropceanu, V.; Brédas, J.-L.; Gruhn, N. E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 10.4297 ± 0.0019 Å
• b: 13.26 ± 0.002 Å
• c: 14.204 ± 0.003 Å
• α: 110.408 ± 0.003°
• β: 99.903 ± 0.003°
• γ: 96.652 ± 0.003°
• Cell volume: 1780.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No