Information card for entry 7240263

Structure parameters

• Formula: C46 H30 Cd Mn2 N6 O10
• Calculated formula: C46 H30 Cd Mn2 N6 O10
• SMILES: [Cd]123(OC(=[O]1)[c]14[cH]5[Mn]671([cH]5[cH]6[cH]47)(C#[O])(C#[O])C#[O])(OC(=O)[c]14[Mn]567([cH]1[cH]5[cH]6[cH]47)(C#[O])(C#[O])C#[O])([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.N#CC.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: 11.6483 ± 0.0005 Å
• b: 12.8326 ± 0.0005 Å
• c: 15.9004 ± 0.0006 Å
• α: 85.574 ± 0.001°
• β: 68.719 ± 0.001°
• γ: 75.628 ± 0.001°
• Cell volume: 2145.16 ± 0.15 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: 0.0576
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No