Information card for entry 7240264

Structure parameters

• Formula: C42 H24 Cd Mn2 N4 O10
• Calculated formula: C42 H24 Cd Mn2 N4 O10
• SMILES: [Cd]1234([O]=C([c]56[Mn]789([cH]5[cH]7[cH]8[cH]69)(C#[O])(C#[O])C#[O])O1)(OC(=[O]2)[c]12[Mn]567([cH]1[cH]5[cH]6[cH]27)(C#[O])(C#[O])C#[O])([n]1cccc2ccc5ccc[n]3c5c12)[n]1cccc2ccc3ccc[n]4c3c12
• Title of publication: Step-by-step: Uncommon SCSC transformation accompanied by stepwise change in binding of particular ligand within mononuclear complex upon stepwise desolvation
• Authors of publication: Gavrikov, Andrey Vyacheslavovich; Ilyukhin, Andrey; Koroteev, Pavel Sergeevich
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 11.196 ± 0.003 Å
• b: 12.133 ± 0.003 Å
• c: 16.012 ± 0.004 Å
• α: 70.63 ± 0.008°
• β: 74.044 ± 0.008°
• γ: 75.725 ± 0.007°
• Cell volume: 1943.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2172
• Residual factor for significantly intense reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.2777
• Weighted residual factors for all reflections included in the refinement: 0.3114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No