Information card for entry 4070875

Structure parameters

• Chemical name: Tricarbonyl[/h^5^-(2-oxo-2-(2-pyridinyl)ethyl)cyclopentadienyl]manganese(I)
• Formula: C15 H10 Mn N O4
• Calculated formula: C15 H10 Mn N O4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Mn]2345(C#[O])(C#[O])C#[O])CC(=O)c1ccccn1
• 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: 17.932 ± 0.004 Å
• b: 10.443 ± 0.002 Å
• c: 7.3797 ± 0.0015 Å
• α: 90°
• β: 98.943 ± 0.003°
• γ: 90°
• Cell volume: 1365.2 ± 0.5 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: 0.0333
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No