Information card for entry 7028998

Structure parameters

• Formula: C44 H64 Fe N4 O Se3
• Calculated formula: C44 H64 Fe N4 O Se3
• SMILES: [Se]([Fe]([Se]c1ccccc1)([Se]c1ccccc1)c1[n+](cn(c1)C(C)(C)C)C(C)(C)C)c1ccccc1.O1CCCC1.n1(c[n+](cc1)C(C)(C)C)C(C)(C)C
• 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: 20.4281 ± 0.0004 Å
• b: 9.40903 ± 0.00017 Å
• c: 24.028 ± 0.0004 Å
• α: 90°
• β: 103.381 ± 0.0016°
• γ: 90°
• Cell volume: 4493.02 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No