Information card for entry 7019979

Structure parameters

• Formula: C26 H45 F6 Fe N13 O2 P
• Calculated formula: C26 H45 F6 Fe N13 O2 P
• SMILES: CCCCN1C2=[Fe]345(=C6N(CCCC)N=CN6N=CN3N(C=[O]5)CCCC)N(C=NN2C=N1)N(C=[O]4)CCCC.CC#N.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Formation of stable iron/cobalt NHC complexes via unexpected ring opening and in situ generation of a tridentate ligand.
• Authors of publication: Wang, Gao-Feng; Song, Xiao-Jiao; Chen, Fei; Li, Yi-Zhi; Chen, Xue-Tai; Xue, Zi-Ling
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 10919 - 10922
• a: 11.6055 ± 0.0017 Å
• b: 12.6303 ± 0.0013 Å
• c: 12.6377 ± 0.0019 Å
• α: 98.823 ± 0.001°
• β: 95.409 ± 0.002°
• γ: 97.55 ± 0.001°
• Cell volume: 1802.2 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No