Information card for entry 7704270

Structure parameters

• Formula: C14 H31 B9 Ni
• Calculated formula: C14 H31 B9 Ni
• SMILES: [Ni]1234567([C]8(=[C]1([C]2(=[C]38CC)CC)CC)CC)[CH]123[CH]894[BH]4%105[BH]5%116[BH]671[BH]17%11[BH]%11%105[BH]584[BH]439[BH]261[BH]7%1154
• 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: 7.9405 ± 0.0004 Å
• b: 9.2273 ± 0.0005 Å
• c: 13.9856 ± 0.0007 Å
• α: 83.818 ± 0.001°
• β: 80.472 ± 0.001°
• γ: 70.034 ± 0.001°
• Cell volume: 948.39 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No