Information card for entry 4133131

Structure parameters

• Chemical name: (η^2^,η^2^-Tetraphenylcyclopentadienone)-tricarbonyl-iron methylene chloride solvate
• Formula: C33 H22 Cl2 Fe O4
• Calculated formula: C33 H22 Cl2 Fe O4
• SMILES: [Fe]1234([C]5(=O)[C]1(=[C]2([C]3(=[C]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].C(Cl)Cl
• Title of publication: Discovery of a Photoinduced Dark Catalytic Cycle Using in Situ LED-NMR Spectroscopy.
• Authors of publication: Lehnherr, Dan; Ji, Yining; Neel, Andrew J.; Cohen, Ryan D.; Brunskill, Andrew P. J.; Yang, Junyu; Reibarkh, Mikhail
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13843 - 13853
• a: 10.242 ± 0.0002 Å
• b: 11.6419 ± 0.0002 Å
• c: 23.9124 ± 0.0005 Å
• α: 90°
• β: 102.025 ± 0.001°
• γ: 90°
• Cell volume: 2788.66 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No