Information card for entry 7055695

Structure parameters

• Formula: C54 H72 Cl4 Mo3 N6 O3 S4
• Calculated formula: C54 H72 Cl4 Mo3 N6 O3 S4
• SMILES: c12[n](ccc(c1)C(C)(C)C)[Mo]1345([S]6[Mo]784(S1)([n]1c(cc(cc1)C(C)(C)C)c1cc(cc[n]81)C(C)(C)C)(S[Mo]1567([n]4c(cc(cc4)C(C)(C)C)c4cc(cc[n]14)C(C)(C)C)(S3)Cl)Cl)(Cl)[n]1c2cc(cc1)C(C)(C)C.[Cl-].O.O.O
• Title of publication: Cycloaddition of alkynes to diimino Mo3S4cubane-type clusters: a combined experimental and theoretical approach
• Authors of publication: Pino-Chamorro, Jose A.; Laricheva, Yuliya A.; Guillamón, Eva; Fernández-Trujillo, M. Jesús; Bustelo, Emilio; Gushchin, Artem L.; Shmelev, Nikita Y.; Abramov, Pavel A.; Sokolov, Maxim N.; Llusar, Rosa; Basallote, Manuel G.; Algarra, Andrés G.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7872
• a: 24.7459 ± 0.0002 Å
• b: 24.7459 ± 0.0002 Å
• c: 24.7459 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15153.4 ± 0.2 ų
• Cell temperature: 200 ± 0.14 K
• Ambient diffraction temperature: 200 ± 0.14 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No