Information card for entry 7114555

Structure parameters

• Formula: C16 H39 Fe N O2 P4 S
• Calculated formula: C16 H39 Fe N O2 P4 S
• SMILES: [Fe]123(SCN(C(=O)O3)CC)([P](C)(C)CC[P]1(C)C)[P](C)(C)CC[P]2(C)C
• Title of publication: Functionalisation of carbon dioxide by an iron(ii) complexElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b1/b108492e/
• Authors of publication: Field, Leslie D.; Shaw, Warren J.; Turner, Peter
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 46
• a: 17.989 ± 0.009 Å
• b: 12.561 ± 0.006 Å
• c: 20.303 ± 0.01 Å
• α: 90°
• β: 94.604 ± 0.008°
• γ: 90°
• Cell volume: 4573 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No