Information card for entry 7042052

Structure parameters

• Formula: C31 H45 Br N2 Ni O
• Calculated formula: C31 H45 Br N2 Ni O
• SMILES: Br[Ni]12345[cH]6[c]1([cH]4[cH]3[cH]26)C(C)(C)CC=CCCCCN1C=5N(C=C1)c1c(cc(cc1C)C)C.O(CC)CC
• Title of publication: Axially chiral racemic half-sandwich nickel(ii) complexes by ring-closing metathesis.
• Authors of publication: Buchowicz, Włodzimierz; Banach, Łukasz; Kamiński, Radosław; Buchalski, Piotr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 3805 - 3808
• a: 11.6986 ± 0.0016 Å
• b: 12.2855 ± 0.0017 Å
• c: 12.3121 ± 0.0017 Å
• α: 60.8915 ± 0.0018°
• β: 82.3538 ± 0.0018°
• γ: 80.5794 ± 0.0016°
• Cell volume: 1522.3 ± 0.4 ų
• Cell temperature: 112 K
• Ambient diffraction temperature: 112 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.77
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No