Information card for entry 4063583

Structure parameters

• Formula: C17 H16 Mn N O3
• Calculated formula: C17 H16 Mn N O3
• SMILES: [Mn]123456([c]7([cH]4[cH]3[cH]2[cH]17)C(OC[CH]6=[CH2]5)Cc1ncccc1)(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: 14.6369 ± 0.0011 Å
• b: 6.5003 ± 0.0005 Å
• c: 30.972 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2946.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No