Information card for entry 4130960

Structure parameters

• Formula: C13 H26 Cl2 K N O7 S2
• Calculated formula: C13 H26 Cl2 K N O7 S2
• SMILES: [K]123456([Cl]CCl)(SSN=[O]6)[O]6CC[O]1CC[O]3CC[O]5CC[O]2CC[O]4CC6
• Title of publication: Reactivity of a Nickel Sulfide with Carbon Monoxide and Nitric Oxide.
• Authors of publication: Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 38
• Pages of publication: 12352 - 12355
• a: 9.4771 ± 0.0014 Å
• b: 14.0478 ± 0.0018 Å
• c: 16.771 ± 0.003 Å
• α: 90°
• β: 98.978 ± 0.004°
• γ: 90°
• Cell volume: 2205.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No