Information card for entry 4337573

Structure parameters

• Formula: C60 H83 Fe Li N3 O4 P
• Calculated formula: C60 H83 Fe Li N3 O4 P
• SMILES: [Fe]12([P](C)(C)C)n3c(C(C)(c4n1c(cc4)c1c(cc(cc1C)C)C)c1n2c(cc1)c1c(cc(cc1C)C)C)ccc3c1c(cc(cc1C)C)C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Multiple, disparate redox pathways exhibited by a tris(pyrrolido)ethane iron complex.
• Authors of publication: Sazama, Graham T.; Betley, Theodore A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 269 - 281
• a: 12.8241 ± 0.0014 Å
• b: 22.32 ± 0.002 Å
• c: 22.456 ± 0.003 Å
• α: 109.209 ± 0.002°
• β: 91.476 ± 0.002°
• γ: 92.858 ± 0.002°
• Cell volume: 6056.2 ± 1.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.1238
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No