Information card for entry 4082612

Structure parameters

• Common name: 5-hydroxy-3,4-diferrocenyl-2,5-dihydro-1H-pyrrol-2-one
• Formula: C31 H29 Fe2 N O2
• Calculated formula: C31 H29 Fe2 N O2
• SMILES: [Fe]12345678([c]9(C%10=C(C(=O)NC%10O)[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.c1(ccccc1)C
• Title of publication: Electron-Transfer Processes in 3,4-Diferrocenylpyrroles: Insight into a Missing Piece of the Polyferrocenyl-Containing Pyrroles Family
• Authors of publication: Goetsch, Wil R.; Solntsev, Pavlo V.; Van Stappen, Casey; Purchel, Anatolii A.; Dudkin, Semen V.; Nemykin, Victor N.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 145
• a: 10.6624 ± 0.001 Å
• b: 16.3329 ± 0.0017 Å
• c: 16.944 ± 0.002 Å
• α: 108.949 ± 0.008°
• β: 106.427 ± 0.008°
• γ: 104.233 ± 0.007°
• Cell volume: 2484.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No