Information card for entry 7034957

Structure parameters

• Formula: C12 H8 Cl2 Fe N5 S
• Calculated formula: C12 H8 Cl2 Fe N5 S
• SMILES: C12N3C(=NSN=2)c2cccc[n]2[Fe]3([n]2c1cccc2)(Cl)Cl
• Title of publication: Ambivalent binding between a radical-based pincer ligand and iron.
• Authors of publication: Harriman, Katie L. M.; Leitch, Alicea A.; Stoian, Sebastian A.; Habib, Fatemah; Kneebone, Jared L.; Gorelsky, Serge I.; Korobkov, Ilia; Desgreniers, Serge; Neidig, Michael L.; Hill, Stephen; Murugesu, Muralee; Brusso, Jaclyn L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10516 - 10523
• a: 13.7473 ± 0.0004 Å
• b: 7.1687 ± 0.0002 Å
• c: 14.4831 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427.31 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No