Information card for entry 7060386

Structure parameters

• Formula: C114 H94 B2 Fe N3 P3
• Calculated formula: C114 H94 B2 Fe N3 P3
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc2c3c(cc(c2)C)[P](c2ccccc2)(c2ccccc2)[Fe]24([n]13)([n]1cccc3c1c(cc(c3)C)[P]2(c1ccccc1)c1ccccc1)[n]1cccc2c1c(cc(c2)C)[P]4(c1ccccc1)c1ccccc1
• 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: 15.2667 ± 0.0014 Å
• b: 15.9297 ± 0.0014 Å
• c: 40.09 ± 0.004 Å
• α: 90°
• β: 99.585 ± 0.003°
• γ: 90°
• Cell volume: 9613.5 ± 1.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1365
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.2579
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No