Information card for entry 4063584

Structure parameters

• Formula: C16 H20 Mn N O4
• Calculated formula: C16 H20 Mn N O4
• SMILES: [Mn]123456([c]7([cH]4[cH]3[cH]2[cH]17)CN(C[CH]6=[CH2]5)C(=O)OC(C)(C)C)(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: 17.3198 ± 0.0008 Å
• b: 7.7457 ± 0.0004 Å
• c: 11.9745 ± 0.0006 Å
• α: 90°
• β: 100.233 ± 0.001°
• γ: 90°
• Cell volume: 1580.87 ± 0.14 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: 0.0308
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No