Information card for entry 4064523

Structure parameters

• Formula: C16 H9 Mn N2 O3
• Calculated formula: C16 H9 Mn N2 O3
• SMILES: [Mn]1234(C#[O])(C#[O])([c]5([cH]1[cH]2[cH]3[cH]45)c1nc2c(nc1)cccc2)C#[O]
• Title of publication: New Approach to the Synthesis of Azinylcymantrenes
• Authors of publication: Utepova, Irina A.; Musikhina, Alexandra A.; Chupakhin, Oleg N.; Slepukhin, Pavel A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3047
• a: 10.1631 ± 0.0014 Å
• b: 12.7084 ± 0.0016 Å
• c: 11.9261 ± 0.0019 Å
• α: 90°
• β: 114.609 ± 0.015°
• γ: 90°
• Cell volume: 1400.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No