Information card for entry 4111465

Structure parameters

• Formula: C75 H100 B Fe N2 O P3
• Calculated formula: C75 H100 B Fe N2 O P3
• SMILES: [Fe]12([P](C[B](c3ccccc3)(C[P]2(c2ccccc2)c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=NC12CC3CC(C1)CC(C2)C3.[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1
• Title of publication: Ground-State Singlet L3Fe-(μ-N)-FeL3 and L3Fe(NR) Complexes Featuring Pseudotetrahedral Fe(II) Centers
• Authors of publication: Steven D. Brown; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1913 - 1923
• a: 12.173 ± 0.003 Å
• b: 14.051 ± 0.004 Å
• c: 22.131 ± 0.006 Å
• α: 71.61 ± 0.004°
• β: 79.79 ± 0.004°
• γ: 68.373 ± 0.004°
• Cell volume: 3331.2 ± 1.5 ų
• Cell temperature: 96 ± 2 K
• Ambient diffraction temperature: 96 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No