Information card for entry 7118814

Structure parameters

• Formula: C30 H41 Fe N3 P2
• Calculated formula: C30 H41 Fe N3 P2
• SMILES: [Fe]12([P](C)(C)C)([P](C)(C)C)(N(c3c(C=1C(C)C)cccc3)C(Cc1ccccc1)c1ccccc21)[N]#N
• Title of publication: Neutral Fe(iv) alkylidenes, including some that bind dinitrogen.
• Authors of publication: Lindley, Brian M.; Jacobs, Brian P.; MacMillan, Samantha N.; Wolczanski, Peter T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 20
• Pages of publication: 3891 - 3894
• a: 10.6131 ± 0.0006 Å
• b: 14.2296 ± 0.0009 Å
• c: 19.7148 ± 0.0012 Å
• α: 90°
• β: 97.83 ± 0.003°
• γ: 90°
• Cell volume: 2949.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No