Information card for entry 7046057

Structure parameters

• Formula: C38 H52 Fe N4
• Calculated formula: C38 H52 Fe N4
• Title of publication: Dispersion forces play a role in (Me₂IPr)Fe([double bond, length as m-dash]NAd)R₂ (Ad = adamantyl; R = ^neoPe, 1-nor) insertions and Fe-R bond dissociation enthalpies (BDEs).
• Authors of publication: Cundari, Thomas R.; Jacobs, Brian P.; MacMillan, Samantha N.; Wolczanski, Peter T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 6025 - 6030
• a: 10.4328 ± 0.0004 Å
• b: 20.1032 ± 0.0007 Å
• c: 17.3563 ± 0.0006 Å
• α: 90°
• β: 106.003 ± 0.002°
• γ: 90°
• Cell volume: 3499.1 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No