Information card for entry 4063582

Structure parameters

• Formula: C16 H14 Mn N O3
• Calculated formula: C16 H14 Mn N O3
• SMILES: [Mn]12345([n]6ccccc6C(OCC=C)[c]61[cH]2[cH]3[cH]4[cH]56)(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: 8.9609 ± 0.0005 Å
• b: 12.5317 ± 0.0007 Å
• c: 14.0266 ± 0.0008 Å
• α: 67.927 ± 0.001°
• β: 78.038 ± 0.001°
• γ: 82.775 ± 0.001°
• Cell volume: 1425.98 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No