Information card for entry 7028997

Structure parameters

• Formula: C39 H59 Fe N3 Se Si2
• Calculated formula: C39 H59 Fe N3 Se Si2
• SMILES: [Se]([Fe](N([Si](C)(C)C)[Si](C)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1
• 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: 12.5662 ± 0.0004 Å
• b: 18.9572 ± 0.0005 Å
• c: 17.9664 ± 0.0008 Å
• α: 90°
• β: 107.2 ± 0.004°
• γ: 90°
• Cell volume: 4088.5 ± 0.3 ų
• Cell temperature: 150.04 ± 0.13 K
• Ambient diffraction temperature: 150.04 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No