Information card for entry 7240265

Structure parameters

• Formula: C44 H27 Cd Mn2 N5 O10
• Calculated formula: C44 H27 Cd Mn2 N5 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[cH]5[Mn]671([cH]2[cH]6[cH]57)(C#[O])(C#[O])C#[O])([n]1cccc2ccc5ccc[n]3c5c12)[n]1cccc2ccc3ccc[n]4c3c12.N#CC
• 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: 11.1656 ± 0.0012 Å
• b: 12.1921 ± 0.0014 Å
• c: 15.7403 ± 0.0018 Å
• α: 79.978 ± 0.003°
• β: 73.141 ± 0.003°
• γ: 74.814 ± 0.003°
• Cell volume: 1967.9 ± 0.4 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: 0.1333
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2994
• Weighted residual factors for all reflections included in the refinement: 0.3225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No