Information card for entry 2235602

Structure parameters

• Chemical name: [6,13-Bis(2,4-dichlorobenzoyl)-5,7,12,14- tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato- κ^4^<i>N</i>]nickel(II) acetone monosolvate
• Formula: C39 H32 Cl4 N4 Ni O3
• Calculated formula: C39 H32 Cl4 N4 Ni O3
• SMILES: [Ni]123N4c5c([N]1=C(C(C(=O)c1ccc(Cl)cc1Cl)=C(N3c1c([N]2=C(C(=C4C)C(=O)c2c(Cl)cc(Cl)cc2)C)cccc1)C)C)cccc5.O=C(C)C
• Title of publication: [6,13-Bis(2,4-dichlorobenzoyl)-5,7,12,14-tetramethyldibenzo[<i>b</i>,<i>i</i>][1,4,8,11]tetraazacyclotetradecinato- κ^4^<i>N</i>]nickel(II) acetone monosolvate
• Authors of publication: Jiang, Bo-Kun; Shen, Xuan; Wang, Xin; Su, Fan; Zhu, Dun-Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m871
• a: 11.546 ± 0.003 Å
• b: 27.134 ± 0.007 Å
• c: 12.149 ± 0.003 Å
• α: 90°
• β: 110.372 ± 0.004°
• γ: 90°
• Cell volume: 3568.1 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.2085
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes