Information card for entry 7016363

Structure parameters

• Formula: C40 H37 Cl N4 Ni
• Calculated formula: C40 H37 Cl N4 Ni
• SMILES: [Ni]12(c3c(C4=[N]1[C@H](CN4c1ccc(cc1)C)Cc1ccccc1)cccc3C1=[N]2[C@H](CN1c1ccc(cc1)C)Cc1ccccc1)Cl
• 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: 6.5204 ± 0.0013 Å
• b: 22.603 ± 0.005 Å
• c: 11.813 ± 0.002 Å
• α: 90°
• β: 95.4 ± 0.03°
• γ: 90°
• Cell volume: 1733.3 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No