Information card for entry 7028906

Structure parameters

• Formula: C36 H46 Cl2 Fe N2 O P2 S2
• Calculated formula: C36 H46 Cl2 Fe N2 O P2 S2
• SMILES: c1c(cccc1)N1C[P]2(CN(c3ccccc3)C[P]([Fe]32(Sc2c(cccc2)S3)C#[O])(C2CCCCC2)C1)C1CCCCC1.ClCCl
• Title of publication: Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site.
• Authors of publication: Orthaber, Andreas; Karnahl, Michael; Tschierlei, Stefanie; Streich, Daniel; Stein, Matthias; Ott, Sascha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4537 - 4549
• a: 17.7 ± 0.008 Å
• b: 17.198 ± 0.008 Å
• c: 24.263 ± 0.012 Å
• α: 90°
• β: 97.888 ± 0.007°
• γ: 90°
• Cell volume: 7316 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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
• Residual factor for all reflections: 0.2303
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2592
• Weighted residual factors for all reflections included in the refinement: 0.3151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No