Information card for entry 4517015

Structure parameters

• Formula: C36 H34 Fe I2 N10
• Calculated formula: C36 H34 Fe I2 N10
• SMILES: [I-].[Fe]1234([n]5n(ccc5)c5[n]1c(N1C=2N(CCC)c2ccccc12)ccc5)[n]1c(N2C=3N(CCC)c3c2cccc3)cccc1n1[n]4ccc1.[I-]
• Title of publication: Iron(II) Bis-CNN Pincer Complex-Catalyzed Cyclic Carbonate Synthesis at Room Temperature
• Authors of publication: Chen, Fei; Liu, Ning; Dai, Bin
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 9065
• a: 17.516 ± 0.005 Å
• b: 19.233 ± 0.006 Å
• c: 23.482 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7911 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1288
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.2816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No