Information card for entry 1564170

Structure parameters

• Formula: C29 H23 Cl3 Mn N7 O4
• Calculated formula: C29 H23 Cl3 Mn N7 O4
• SMILES: [Mn]1(N=N#N)(C#[O])(C#[O])(C#[O])[n]2c(cc(cc2c2ncccc2)c2ccc(cc2)N2CCOCC2)c2[n]1cccc2.C(Cl)(Cl)Cl
• Title of publication: Spectroscopic and antimicrobial activity of photoactivatable tricarbonyl Mn(I) terpyridine compounds
• Authors of publication: Mansour, Ahmed M.; Radacki, Krzysztof
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 511
• Pages of publication: 119806
• a: 14.198 ± 0.004 Å
• b: 7.011 ± 0.002 Å
• c: 29.931 ± 0.006 Å
• α: 90°
• β: 99.123 ± 0.01°
• γ: 90°
• Cell volume: 2941.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No