Information card for entry 1556684

Structure parameters

• Formula: C60 H70 Ni P2 S2
• Calculated formula: C60 H70 Ni P2 S2
• SMILES: [Ni]1(Sc2c(cc(cc2c2c(cc(cc2C)C)C)C(C)(C)C)c2ccc(c3cc(cc(c3S1)c1c(cc(cc1C)C)C)C(C)(C)C)cc2)([P](c1ccccc1)(C)C)[P](c1ccccc1)(C)C
• 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: 10.7068 ± 0.0003 Å
• b: 16.6627 ± 0.0006 Å
• c: 17.9475 ± 0.0009 Å
• α: 117.108 ± 0.002°
• β: 92.836 ± 0.002°
• γ: 106.327 ± 0.002°
• Cell volume: 2675.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No