Information card for entry 7100708

Structure parameters

• Formula: C19 H29 Fe2 N O4 P2 S2
• Calculated formula: C19 H29 Fe2 N O4 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)Cc1ccccc1)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O]
• Title of publication: Iron Hydrogenase Active Site Mimic Holding a Proton and a Hydride
• Authors of publication: Sascha Ott; Gerriet Eilers; Lars Eriksson; Adolf Gogoll; Reiner Lomoth; Lennart Schwartz
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 10.7622 ± 0.0014 Å
• b: 19.773 ± 0.003 Å
• c: 11.7983 ± 0.0015 Å
• α: 90°
• β: 90.39 ± 0.015°
• γ: 90°
• Cell volume: 2510.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No