Information card for entry 4100475

Structure parameters

• Formula: C156 H136 Cl14 Fe6 N8 O20
• Calculated formula: C156 H136 Cl14 Fe6 N8 O20
• SMILES: c1cc(cc[n]1[Fe]123([O]=C(O[Fe]456([OH][Fe]7([n]8ccc(cc8)C#N)([O]8[Fe]9%10%11([OH][Fe]([n]%12ccc(cc%12)C#N)([O]34)([O]=C(O1)c1c(c3ccc(C)cc3)cccc1c1ccc(cc1)C)([OH]9)OC(c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)=[O]%11)[O]=C(O[Fe]8([n]1ccc(cc1)C#N)([O]=C(O7)c1c(c3ccc(C)cc3)cccc1c1ccc(cc1)C)(Cl)[OH]%10)c1c(c3ccc(cc3)C)cccc1c1ccc(cc1)C)([OH]5)[O]=C(c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)O6)[OH]2)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)Cl)C#N.C(Cl)Cl.ClCCl.ClCCl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 15.623 ± 0.017 Å
• b: 16.588 ± 0.018 Å
• c: 16.961 ± 0.018 Å
• α: 63.993 ± 0.018°
• β: 88.56 ± 0.02°
• γ: 72.31 ± 0.02°
• Cell volume: 3733 ± 7 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