Information card for entry 7016364

Structure parameters

• Formula: C31 H48 Cl3 N4 Ni O0.5
• Calculated formula: C31 H48 Cl3 N4 Ni O0.5
• SMILES: [Ni]12(c3c(C4=[N]1[C@H](CN4C1CCCCC1)C(C)C)cccc3C1=[N]2[C@H](CN1C1CCCCC1)C(C)C)Cl.ClCCl.O
• Title of publication: Neutral and cationic chiral NCN pincer nickel(ii) complexes with 1,3-bis(2'-imidazolinyl)benzenes: synthesis and characterization.
• Authors of publication: Shao, Dan-Dan; Niu, Jun-Long; Hao, Xin-Qi; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 9012 - 9019
• a: 13.976 ± 0.003 Å
• b: 22.955 ± 0.005 Å
• c: 10.551 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3385 ± 1.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1511
• 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