Information card for entry 4082340

Structure parameters

• Formula: C15 H13 Cr N O2
• Calculated formula: C15 H13 Cr N O2
• SMILES: [Cr]123456([n]7ccccc7CC[c]72[cH]6[cH]4[cH]5[cH]1[cH]37)(C#[O])C#[O]
• 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: 12.6721 ± 0.0008 Å
• b: 7.9582 ± 0.0005 Å
• c: 13.3139 ± 0.0008 Å
• α: 90°
• β: 112.072 ± 0.003°
• γ: 90°
• Cell volume: 1244.27 ± 0.14 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No