Information card for entry 4122633

Structure parameters

• Formula: C34 H60 Ni2
• Calculated formula: C34 H60 Ni2
• SMILES: [Ni]123456([H][Ni]789%102([H]1)[c]1([c]7([c]8([c]9([cH]%101)C(C)C)C(C)C)C(C)C)C(C)C)[c]1([cH]6[c]5([c]4([c]31C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: An "Intermediate Spin" Nickel Hydride Complex Stemming from Delocalized Ni2(μ-H)2 Bonding.
• Authors of publication: Yao, Shu A.; Corcos, Amanda R.; Infante, Ivan; Hillard, Elizabeth A.; Clérac, Rodolphe; Berry, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13538 - 13541
• a: 13.6471 ± 0.0002 Å
• b: 15.0512 ± 0.0003 Å
• c: 16.2264 ± 0.0003 Å
• α: 90°
• β: 99.0936 ± 0.0009°
• γ: 90°
• Cell volume: 3291.1 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No