Information card for entry 4061555

Structure parameters

• Formula: C72 H48 Fe12 O36 S6
• Calculated formula: C72 H48 Fe12 O36 S6
• SMILES: [Fe]123([Fe]([S]1Cc1cc(C[S]4[Fe]56([Fe]4(C#[O])(C#[O])(C#[O])C[CH]5=[CH2]6)(C#[O])(C#[O])C#[O])cc(C[S]4[Fe]5([Fe]64(C#[O])(C#[O])(C#[O])[CH2]=[CH]6C5)(C#[O])(C#[O])C#[O])c1)(C#[O])(C#[O])(C#[O])C[CH]3=[CH2]2)(C#[O])(C#[O])C#[O]
• Journal of publication: Organometallics
• Year of publication: 2005
• a: 14.9871 ± 0.0019 Å
• b: 16.828 ± 0.002 Å
• c: 20.682 ± 0.004 Å
• α: 99.362 ± 0.003°
• β: 104.027 ± 0.003°
• γ: 110.708 ± 0.002°
• Cell volume: 4552.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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