Information card for entry 7035590

Structure parameters

• Formula: C33 H34 F6 Fe N P3
• Calculated formula: C33 H34 F6 Fe N P3
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=C(N)C)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Syntheses, structural characterisation and electronic structures of some simple acyclic amino carbene complexes.
• Authors of publication: Eaves, Samantha G.; Yufit, Dmitry S.; Skelton, Brian W.; Howard, Judith A. K.; Low, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14341 - 14348
• a: 21.8057 ± 0.0006 Å
• b: 15.4495 ± 0.0004 Å
• c: 18.9135 ± 0.0005 Å
• α: 90°
• β: 101.469 ± 0.001°
• γ: 90°
• Cell volume: 6244.5 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0476
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No