Information card for entry 4063581

Structure parameters

• Formula: C14 H14 Mn N O4
• Calculated formula: C14 H14 Mn N O4
• SMILES: [Mn]1234([c]5([cH]4[cH]3[cH]2[cH]15)CN(CC=C)C(=O)C)(C#[O])(C#[O])C#[O]
• Title of publication: Photochemistry of π- and n-Donor Bifunctional Monosubstituted Derivatives of Cyclopentadienylmanganese Tricarbonyl Complexes Containing an Allyl Group and Photo- and Thermoisomerization of the Corresponding Dicarbonyl Chelates
• Authors of publication: Kelbysheva, Elena S.; Ezernitskaya, Mariam G.; Strelkova, Tatyana V.; Borisov, Yurii A.; Smol’yakov, Aleksandr F.; Starikova, Zoya A.; Dolgushin, Fedor M.; Rodionov, Aleksey N.; Lokshin, Boris V.; Loim, Nikolay M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4342
• a: 6.1957 ± 0.0001 Å
• b: 11.4843 ± 0.0002 Å
• c: 19.6168 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.8 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No