Information card for entry 7234944

Structure parameters

• Formula: C47 H59 B2 Cu6 N19 O S6 W2
• Calculated formula: C47 H59 B2 Cu6 N19 O S6 W2
• Title of publication: Isoreticular Tp*‒W‒Cu‒S cluster-based one-dimensional coordination polymers with an uncommon [Tp*WS3Cu2] + [Cu] combination and their third-order nonlinear optical properties
• Authors of publication: Liu, Quan; Xu, Hong-Juan; Yu, Li-Ce; Lu, Ming-Jie; Shang, Yan-Fang; Song, Ying-Lin; Zhang, Wen-Hua; Lang, Jian-Ping
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 3343
• a: 19.2754 ± 0.0019 Å
• b: 18.5717 ± 0.0018 Å
• c: 19.6406 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7030.9 ± 1.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No