Information card for entry 1556685

Structure parameters

• Formula: C38 H44 F6 N Ni O4 P S3
• Calculated formula: C38 H44 F6 N Ni O4 P S3
• SMILES: [c]123[c]4([cH]5[c]6([cH]7[c]3(C)[Ni]24567([P](C)(C)c2ccccc2)Sc2c1cc(cc2c1c(C)cc(cc1C)C)C(C)(C)C)C)C.O=S([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Understanding Factors that Control the Structural (Dis)Assembly of Sulphur-Bridged Bimetallic Sites
• Authors of publication: Alrefai, R.; Eggenweiler, H.; Schubert, H.; Berkefeld, A.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 42
• a: 8.9541 ± 0.0003 Å
• b: 14.157 ± 0.0004 Å
• c: 16.8972 ± 0.0005 Å
• α: 104.278 ± 0.001°
• β: 98.592 ± 0.001°
• γ: 97.958 ± 0.001°
• Cell volume: 2017.85 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No