Information card for entry 2007707

Structure parameters

• Chemical name: [{6,13-diacetyl-5,12-dimethyl-1,4,8,11-tetraazacyclotetradeca- 4,6,11,13-tetraenato(2-)}nickel(II)] deuterochloroform solvate (1:2)
• Formula: C18 H22 Cl6 D2 N4 Ni O2
• Calculated formula: C18 H24 Cl6 N4 Ni O2
• SMILES: [Ni]123[N]4CCN1C=C(C(=[N]2CCN3C=C(C=4C)C(=O)C)C)C(=O)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: 3,3'-[Ethane-1,2-diylbis(aminomethylene)]bis(pentane-2,4-dione) and the Nickel(II) Complex of a Condensation Product
• Authors of publication: König, Burkhard; Pelka, Mario; Dix, Ina; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1468 - 1471
• a: 8.542 ± 0.003 Å
• b: 9.406 ± 0.003 Å
• c: 30.213 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.5 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No