Information card for entry 7009394

Structure parameters

• Formula: C62 H72 Mo2 N4 O4 P4 Pd4 S8
• Calculated formula: C62 H72 Mo2 N4 O4 P4 Pd4 S8
• SMILES: C1[P](c2ccccc2)(c2ccccc2)[Pd]234[Mo]56(S2)(S[Pd]26([P](C[P](c6ccccc6)(c6ccccc6)[Pd]672[Mo]28([S]6[Pd]48([P]1(c1ccccc1)c1ccccc1)S2)(S7)[S])(c1ccccc1)c1ccccc1)[S]35)[S].CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O
• Title of publication: Syntheses, crystal structures and non-linear optical properties of two novel windmill-shaped clusters: [M2Pd4S8(dppm)2]·4DMF (M = W or Mo)
• Authors of publication: Zheng, Hegen; Leung, Wa-Hung; Tan, Weilian; Long, Deliang; Ji, Wei; Chen, Jiutong; Xin, Feibo; Xin, Xinquan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 2145
• a: 13.0593 ± 0.0002 Å
• b: 19.5518 ± 0.0004 Å
• c: 14.4955 ± 0.0002 Å
• α: 90°
• β: 97.108 ± 0.001°
• γ: 90°
• Cell volume: 3672.73 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1277
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections: 0.1778
• Weighted residual factors for significantly intense reflections: 0.1541
• Goodness-of-fit parameter for all reflections: 0.939
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No