Information card for entry 7111993

Structure parameters

• Formula: C35 H184 Cl Mn4 N7 Na6 O151 Se6 W24
• Calculated formula: C22.8 Cl Mn4 N5.4 Na4 O126.2 Se6 W24
• SMILES: [W]1234(O[W]567(=O)=[O][Mn]89%10([Cl][Mn]%11%12%13([O]=[W]%14%15%16([O]%17[W]%18(O1)(=O)(O%14)O[W]1%14(O%15)([O]%15([W](O5)(O3)(=[O][Mn]%15([O]=%14)([OH2])([OH2])[O]=[Se]3O[W]5%14%15([O]%19[W]%20(O[W]%21%22%23(O[W]%24%25%26(O[W]%27%28%29(O[W]%30%31(=O)(=[O]%12)O[W]%12%32([O]%33%34[W](O%26)(O[W]([O]%24=[Se]%33[O]%27%30)(O%25)(=[O]9)(=O)O[W]([O]%22=[Se]%19[O]9[W](O%29)(O[W]9(O%31)(=O)(O%14)=[O]%13)(=O)(O%21)O%15)(=[O]%10)(O%20)(=O)O%23)(O%32)(=[O][Mn]%34([O]=[Se]9O[W]%10%13%14([O]%15[W]%19(O[W]%20%21(O%18)(O[W]%18(O4)(O[W](O7)(=O)([O]%18=[Se]%15[O]%20[W](O%16)(=[O]%11)(O%19)(=O)O%21)(O%13)=[O]8)(=O)O%14)=O)(O%10)(=O)O9)=O)([O]=%12)([OH2])[OH2])=O)(O%28)=O)=O)=O)=O)(O5)(=O)O3)=O)(O1)=O)=[Se]%17[O]26)=O)=O)[OH2])[OH2])=O.[Na+].[Na+].O.O.O.O.O.O.OCCN(CCO)C.OCCN(CCO)C.OCCN(CCO)C.O.O.[Na+].[Na+].O.O.O.O.O.O.OCCN(CCO)C.OCCN(CCO)C.OCCN(CCO)C.O.O
• Title of publication: Formation, self-assembly and transformation of a transient selenotungstate building block into clusters, chains and macrocycles
• Authors of publication: Jamie M. Cameron; Jing Gao; Laia Vila-Nadal; De-Liang Long; Leroy Cronin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2155
• a: 15.8262 ± 0.0004 Å
• b: 14.0296 ± 0.0003 Å
• c: 33.2787 ± 0.0008 Å
• α: 90°
• β: 91.992 ± 0.002°
• γ: 90°
• Cell volume: 7384.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No