Information card for entry 7032968

Structure parameters

• Chemical name: [Fe(H2LDIP)2](2Br)
• Formula: C68 H96 Br2 Fe N6 O3 S4
• Calculated formula: C68 H96 Br2 Fe N6 O3 S4
• SMILES: [Br-].[Br-].[Fe]1234([S]=C(Nc5c(cccc5C(C)C)C(C)C)c5[n]3c(C(=[S]1)Nc1c(cccc1C(C)C)C(C)C)ccc5)[S]=C(Nc1c(cccc1C(C)C)C(C)C)c1[n]4c(C(=[S]2)Nc2c(cccc2C(C)C)C(C)C)ccc1.OCC.OCC.OCC
• Title of publication: Nitrosyl and carbene iron complexes bearing a κ(3)-SNS thioamide pincer type ligand.
• Authors of publication: Suzuki, Tatsuya; Matsumoto, Jun; Kajita, Yuji; Inomata, Tomohiko; Ozawa, Tomohiro; Masuda, Hideki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1017 - 1022
• a: 12.5723 ± 0.0019 Å
• b: 15.106 ± 0.003 Å
• c: 18.852 ± 0.003 Å
• α: 87.16 ± 0.004°
• β: 84.309 ± 0.004°
• γ: 87.522 ± 0.004°
• Cell volume: 3555.6 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No