Information card for entry 7032970

Structure parameters

• Chemical name: [Fe(NO)2(LDPM)]
• Formula: C78 H67 Cl2 Fe N5 O2 S2
• Calculated formula: C78 H67 Cl2 Fe N5 O2 S2
• SMILES: [Fe]12(SC(=Nc3c(cc(cc3C(c3ccccc3)c3ccccc3)C(C)C)C(c3ccccc3)c3ccccc3)c3[n]2c(C(S1)=Nc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)C)C(c1ccccc1)c1ccccc1)ccc3)(N=O)N=O.ClCCl
• 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: 8.5316 ± 0.0001 Å
• b: 17.3689 Å
• c: 23.9404 ± 0.0002 Å
• α: 73.322 ± 0.004°
• β: 84.257 ± 0.004°
• γ: 79.592 ± 0.004°
• Cell volume: 3338.06 ± 0.09 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: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No