Information card for entry 7028996

Structure parameters

• Formula: C50 H68 Fe N6 Se4
• Calculated formula: C50 H68 Fe N6 Se4
• SMILES: c1(ccccc1)[Se][Fe]([Se]c1ccccc1)([Se]c1ccccc1)[Se]c1ccccc1.n1(c[n+](C(C)(C)C)cc1)C(C)(C)C.N#CC.n1(c[n+](cc1)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: Reactivity of three-coordinate iron-NHC complexes towards phenylselenol and lithium phenylselenide.
• Authors of publication: Pugh, Thomas; Layfield, Richard A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4251 - 4254
• a: 18.1328 ± 0.0007 Å
• b: 11.4406 ± 0.0003 Å
• c: 25.8 ± 0.0009 Å
• α: 90°
• β: 98.655 ± 0.004°
• γ: 90°
• Cell volume: 5291.3 ± 0.3 ų
• Cell temperature: 150.03 ± 0.1 K
• Ambient diffraction temperature: 150.03 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No