Information card for entry 4341795

Structure parameters

• Formula: C104 H92 Ca Cl8 Mn4 N6 O20
• Calculated formula: C104 H76 Ca Cl8 Mn4 N6 O20
• SMILES: [Mn]1234[O]5[Ca]6789%10([O]%11[Mn]%12(Oc%13c(C%14O[Mn]%15([O]8[N]%12=%14)([O]=C(O9)c8c9ccccc9cc9c8cccc9)Oc8c(C(O2)=[N]5%15)cccc8)cccc%13)(OC(=[O]6)c2c5c(cc6c2cccc6)cccc5)OC2=[N]%11[Mn]5([O]7[N]4=C(O5)c4c(O1)cccc4)(Oc1c2cccc1)OC(=[O]%10)c1c2c(cc4c1cccc4)cccc2)[O]=C(O3)c1c2ccccc2cc2c1cccc2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Emissive {Mn4IIICa} Clusters with Square Pyramidal Topologies: Syntheses and Structural, Spectroscopic, and Physicochemical Characterization
• Authors of publication: Alaimo, Alysha A.; Takahashi, Daisuke; Cunha-Silva, Luís; Christou, George; Stamatatos, Theocharis C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2137
• a: 21.8722 ± 0.0019 Å
• b: 19.2417 ± 0.0016 Å
• c: 26.024 ± 0.002 Å
• α: 90°
• β: 91.153 ± 0.004°
• γ: 90°
• Cell volume: 10950.2 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.237
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No