Information card for entry 7704271

Structure parameters

• Formula: C24 H28 Br F6 N2 Ni P
• Calculated formula: C24 H28 Br F6 N2 Ni P
• SMILES: Br[Ni]1234([n]5c6c(ccc5)ccc5ccc[n]1c65)[C]1(=[C]2([C]3(=[C]41CC)CC)CC)CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and reactivity of cyclobutadiene nickel bromide.
• Authors of publication: Shvydkiy, Nikita V.; Dlin, Egor A.; Ivanov, Klimentiy V.; Buyanovskaya, Anastasiya G.; Nelyubina, Yulia V.; Perekalin, Dmitry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 6801 - 6806
• a: 8.7709 ± 0.0005 Å
• b: 16.2919 ± 0.0009 Å
• c: 17.2763 ± 0.0009 Å
• α: 90°
• β: 96.782 ± 0.004°
• γ: 90°
• Cell volume: 2451.4 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No