Information card for entry 7121311

Structure parameters

• Formula: C41 H66 B Br Cl2 Ni O2 P2 S
• Calculated formula: C41 H61 B Br Cl2 Ni O2 P2 S
• Title of publication: Synthesis, crystal structure and reactivity of η²-thiophyne Ni complexes.
• Authors of publication: Terada, Misaki; Nishii, Yuji; Miura, Masahiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 2918 - 2921
• a: 23.717 ± 0.006 Å
• b: 11.746 ± 0.002 Å
• c: 16.282 ± 0.004 Å
• α: 90°
• β: 105.722 ± 0.005°
• γ: 90°
• Cell volume: 4366.1 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No