Information card for entry 7043647

Structure parameters

• Formula: C62 H38 B F25 Fe N4 O2 S
• Calculated formula: C62 H38 B F25 Fe N4 O2 S
• SMILES: c12ccccc1c1cccc3[n]1[Fe](C(=O)N3)(C#[O])([n]1ccccc1)([n]1ccccc1)[S]2C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccccc1)F
• Title of publication: Substitution reactions of iron(ii) carbamoyl-thioether complexes related to mono-iron hydrogenase
• Authors of publication: Xie, Zhu-Lin; Durgaprasad, Gummadi; Ali, Azim K.; Rose, Michael J.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.623 ± 0.0004 Å
• b: 13.1564 ± 0.0003 Å
• c: 19.216 ± 0.0004 Å
• α: 98.635 ± 0.002°
• β: 98.815 ± 0.002°
• γ: 99.964 ± 0.002°
• Cell volume: 3054.41 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No