Information card for entry 7127325

Structure parameters

• Formula: C35 H31 F6 Fe N3 O7 S5
• Calculated formula: C35 H31 F6 Fe N3 O7 S5
• SMILES: [Fe]1234([S]5Cc6[n]3c3c(cc6)ccc6ccc([n]4c36)C[S]2CC[S]1CC5)C1C(O)(c2[n+](C=1c1ccccc1)cccc2)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Iron(ii)-induced cycloisomerization of alkynes via"non-vinylidene" pathways for iron(ii)-indolizine and -indolizinone complexes.
• Authors of publication: Chan, Siu-Chung; Yeung, Chi-Fung; Shek, Hau-Lam; Ng, Sze-Wing; Tse, Sheung-Ying; Tse, Man-Kit; Yiu, Shek-Man; Wong, Chun-Yuen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 83
• Pages of publication: 12644 - 12647
• a: 14.2635 ± 0.0004 Å
• b: 17.4695 ± 0.0006 Å
• c: 30.1975 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7524.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No