Information card for entry 7704269

Structure parameters

• Formula: C30 H35 Br2 Ni P
• Calculated formula: C30 H35 Br2 Ni P
• SMILES: Br[Ni]123(Br)([P](c4ccccc4)(c4ccccc4)c4ccccc4)[C]4(=[C]1([C]2(=[C]34CC)CC)CC)CC
• 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: 16.6563 ± 0.0012 Å
• b: 14.3947 ± 0.0011 Å
• c: 17.3244 ± 0.0015 Å
• α: 90°
• β: 139.294 ± 0.002°
• γ: 90°
• Cell volume: 2709 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No