Information card for entry 4321831

Structure parameters

• Formula: C56 H162 As24 Cl6 S52 Zn16
• Calculated formula: C56 H162 As24 Cl6 S52 Zn16
• SMILES: [As]1(=[S][Zn]23S45[Zn]6(S1)S[As](=[S][Zn]4(S[As](=[S]2)(C)C)[S]=[As](S[Zn]5([S]=[As](S6)(C)C)S[As](=[S]3)(C)C)(C)C)(C)C)(C)C.ClCCl.CCCCC
• Title of publication: Experimental and Theoretical Investigation of the Molecular and Electronic Structure of [Zn4(μ4-S){μ-S2As(CH3)2}6] and [Cd4(μ4-S){μ-S2As(CH3)2}6]: Two Possible Molecular Models of Extended Metal Chalcogenide Semiconductors
• Authors of publication: Alberto Albinati; Maurizio Casarin; Chiara Maccato; Luciano Pandolfo; Andrea Vittadini
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1145 - 1152
• a: 30.4228 ± 0.0007 Å
• b: 18.372 ± 0.0005 Å
• c: 32.3758 ± 0.0008 Å
• α: 90°
• β: 95.857 ± 0.001°
• γ: 90°
• Cell volume: 18001.3 ± 0.8 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No