Information card for entry 4100473

Structure parameters

• Formula: C112 H108 Fe2 N4 O12
• Calculated formula: C112 H108 Fe2 N4 O12
• SMILES: c1cc(cc[n]1[Fe]1234[Fe]([n]5ccc(cc5)C#N)([O]=C(c5c(cccc5c5ccc(cc5)C)c5ccc(cc5)C)O1)([O]=C(c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)O2)([O]=C(c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)O3)[O]=C(c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)O4)C#N.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 16.1429 ± 0.0017 Å
• b: 16.8733 ± 0.0018 Å
• c: 17.309 ± 0.0019 Å
• α: 89.578 ± 0.002°
• β: 89.332 ± 0.002°
• γ: 88.507 ± 0.002°
• Cell volume: 4712.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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