Information card for entry 4082337

Structure parameters

• Formula: C16 H13 Cr N O3
• Calculated formula: C16 H13 Cr N O3
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]6[cH]1[Cr]23456(C#[O])(C#[O])C#[O])CCc1ccccn1
• 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: 10.068 ± 0.0003 Å
• b: 9.5743 ± 0.0003 Å
• c: 14.9829 ± 0.0005 Å
• α: 90°
• β: 101.28 ± 0.001°
• γ: 90°
• Cell volume: 1416.36 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No