Information card for entry 4348651

Structure parameters

• Common name: LFeFeBr
• Formula: C44 H72 Br Fe2 N4 P3
• Calculated formula: C44 H72 Br Fe2 N4 P3
• SMILES: Br[Fe]123[Fe]456N(c7c([N]6(c6ccccc6N4C[P]2(C(C)C)C(C)C)c2ccccc2N5C[P]3(C(C)C)C(C)C)cccc7)C[P]1(C(C)C)C(C)C.CCCCC
• Title of publication: Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States.
• Authors of publication: Miller, Deanna L.; Siedschlag, Randall B.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9725 - 9735
• a: 11.8696 ± 0.0005 Å
• b: 16.219 ± 0.0007 Å
• c: 24.3507 ± 0.0011 Å
• α: 90°
• β: 100.565 ± 0.001°
• γ: 90°
• Cell volume: 4608.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1165
• 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