Information card for entry 4070876

Structure parameters

• Formula: C14 H10 Mn N O3
• Calculated formula: C14 H10 Mn N O3
• SMILES: [Mn]12345(C#[O])(C#[O])[c]6([cH]1[cH]2[cH]3[cH]46)CC(=O)c1cccc[n]51
• Title of publication: Linkage Isomerization as a Mechanism for Photochromic Materials: Cyclopentadienylmanganese Tricarbonyl Derivatives with Chelatable Functional Groups
• Authors of publication: To, Tung T.; Duke III, Charles B.; Junker, Christopher S.; O’brien, Casey M.; Ross Ii, Charles R.; Barnes, Craig E.; Webster, Charles Edwin; Burkey, Theodore J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 289
• a: 14.5944 ± 0.0006 Å
• b: 5.7378 ± 0.0002 Å
• c: 15.4263 ± 0.0007 Å
• α: 90°
• β: 112.656 ± 0.002°
• γ: 90°
• Cell volume: 1192.11 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No