Information card for entry 4111466

Structure parameters

• Formula: C114 H130 B2 Fe2 N Na O6 P6
• Calculated formula: C114 H130 B2 Fe2 N Na O6 P6
• SMILES: [B]12(c3ccccc3)C[P](c3ccccc3)(c3ccccc3)[Fe]3([P](C1)(c1ccccc1)c1ccccc1)([P](C2)(c1ccccc1)c1ccccc1)[N]1#[N]3[Fe]231[P](C[B](C[P]2(c1ccccc1)c1ccccc1)(C[P]3(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C1CCOC1.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 16.791 ± 0.0008 Å
• b: 13.7352 ± 0.0006 Å
• c: 43.299 ± 0.002 Å
• α: 90°
• β: 93.653 ± 0.001°
• γ: 90°
• Cell volume: 9965.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No