Information card for entry 7100043

Structure parameters

• Formula: C15 H11 Br Cl Fe2 N O10 S2
• Calculated formula: C15 H11 Br Cl Fe2 N O10 S2
• SMILES: [NH+]1(Cc2c(Br)cccc2)C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[O-]
• Title of publication: Spectroscopic and crystallographic evidence for the N-protonated Fe^I^Fe^I^ azadithiolate complex related to the active site of Fe-only hydrogenases
• Authors of publication: Wang, Fujun; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Dong, Weibing; Li, Guanghua; Åkermark, Björn; Sun, Licheng
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2005
• Journal issue: 25
• Pages of publication: 3221 - 3223
• a: 22.953 ± 0.01 Å
• b: 6.611 ± 0.003 Å
• c: 15.033 ± 0.006 Å
• α: 90°
• β: 104.63 ± 0.03°
• γ: 90°
• Cell volume: 2207.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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