Information card for entry 7109300

Structure parameters

• Formula: C82 H141 B4 Cu14 I14 Mo4 N35 S12
• Calculated formula: C82 H141 B4 Cu14 I14 Mo4 N35 S12
• Title of publication: [PyH][{TpMo(mu3-S)4Cu3}4(mu12-I)]: a unique tetracubane cluster derived from the S-S bond cleavage and the iodide template effects and its enhanced NLO performances
• Authors of publication: Zhen-Hong Wei; Chun-Yan Ni; Hong-Xi Li; Zhi-Gang Ren; Zhen-Rong Sun; Jian-Ping Lang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4836
• a: 21.451 ± 0.004 Å
• b: 14.204 ± 0.003 Å
• c: 17.038 ± 0.003 Å
• α: 90°
• β: 124.8 ± 0.03°
• γ: 90°
• Cell volume: 4263 ± 2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No