Information card for entry 7060383

Structure parameters

• Formula: C20 H24 Br2 Fe N P
• Calculated formula: C20 H24 Br2 Fe N P
• SMILES: Br[Fe]1(Br)[n]2cc3ccccc3c3c2c(cc(c3)C)[P]1(C(C)C)C(C)C
• Title of publication: Group VIII coordination complexes of bidentate P^N ligands bearing π-extended quinoline or phenanthridine N-heterocycles
• Authors of publication: Mondal, Rajarshi; Braun, Jason D.; Lozada, Issiah B.; Nickel, Rachel; van Lierop, Johan; Herbert, David E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 4427 - 4436
• a: 8.815 ± 0.0002 Å
• b: 9.4545 ± 0.0003 Å
• c: 13.5012 ± 0.0004 Å
• α: 89.492 ± 0.001°
• β: 89.667 ± 0.001°
• γ: 64.949 ± 0.001°
• Cell volume: 1019.32 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No