Information card for entry 7115057

Structure parameters

• Formula: C37 H57 Cl2 Fe Li N2 O2
• Calculated formula: C37 H57 Cl2 Fe Li N2 O2
• SMILES: [Fe]12([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)[N](c1c(cccc1C(C)C)C(C)C)=C(C)C=C(N2c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Tuning metal coordination number by ancillary ligand steric effects: synthesis of a three-coordinate iron(ii) complex
• Authors of publication: Smith, Jeremy M.; Lachicotte, Rene J.; Holland, Patrick L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1542
• a: 23.1015 ± 0.0012 Å
• b: 9.3748 ± 0.0005 Å
• c: 35.953 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7786.4 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No