Information card for entry 7100614

Structure parameters

• Common name: NiL'(C3)Fe2
• Formula: C25 H20 Fe2 N2 Ni O6 S2
• Calculated formula: C25 H20 Fe2 N2 Ni O6 S2
• SMILES: [C@H]12c3c(cccc3)[S]3[Fe]2([N]21[Ni]13[N]3([C@@H]4c5c(cccc5)[S]1[Fe]34(C#[O])(C#[O])C#[O])CC(C2)(C)C)(C#[O])(C#[O])C#[O].[C@@H]12c3c(cccc3)[S]3[Fe]2([N]21[Ni]13[N]3([C@H]4c5c(cccc5)[S]1[Fe]34(C#[O])(C#[O])C#[O])CC(C2)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Formation of [(L)Ni(μ2-S)x{Fe(CO)3}x] adducts (x = 1 or 2): analogues of the active site of [NiFe] hydrogenase
• Authors of publication: Stenson, Philip A.; Marin-Becerra, Armando; Wilson, Claire; Blake, Alexander J.; McMaster, Jonathan; Schröder, Martin
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 3
• Pages of publication: 317 - 319
• a: 18.1561 ± 0.0016 Å
• b: 9.5235 ± 0.0009 Å
• c: 15.685 ± 0.0014 Å
• α: 90°
• β: 91.571 ± 0.002°
• γ: 90°
• Cell volume: 2711.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No