Information card for entry 4082344

Structure parameters

• Formula: C17 H15 Cr N O2
• Calculated formula: C17 H15 Cr N O2
• SMILES: [Cr]123456(C#[O])(C#[O])[c]7([cH]1[cH]2[cH]3[cH]4[cH]57)C(CC=C)c1cccc[n]61
• Title of publication: Photochemistry of Chromium Arene Tricarbonyl Complexes with Tethered Pyridinyl and Propenyl Groups: Investigations of the Effect of Ring Size on Chelate Formation, Structure, and Linkage Isomerization
• Authors of publication: Duke, Charles B.; Letterman, Roger G.; Johnson, Jermaine O.; Barr, James W.; Hu, Songnan; Ross, Charles R.; Webster, Charles Edwin; Burkey, Theodore J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 485
• a: 11.2163 ± 0.0005 Å
• b: 9.8121 ± 0.0004 Å
• c: 12.7619 ± 0.0005 Å
• α: 90°
• β: 90.176 ± 0.002°
• γ: 90°
• Cell volume: 1404.51 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No