Information card for entry 2105945

Structure parameters

• Common name: 1
• Formula: C30 H33 Cd2 Cl4 N3 O6
• Calculated formula: C30 H33 Cd2 Cl4 N3 O6
• SMILES: [Cd]123([n]4ccc(C(=C(\O)C)\C(=O)C)cc4)([n]4ccc(C(=C(\O)C)\C(=O)C)cc4)[Cl]4[Cd]5([Cl]1)([n]1ccc(/C(C(=O)C)=C(/O)C)cc1)([Cl][Cd]14([n]4ccc(/C(=C(O)\C)C(=O)C)cc4)([n]4ccc(/C(=C(O)\C)C(=O)C)cc4)[Cl]2[Cd]([Cl]1)([Cl]3)(Cl)[n]1ccc(/C(C(=O)C)=C(/O)C)cc1)[Cl][Cd]12([Cl]5)([n]3ccc(/C(C(=O)C)=C(/O)C)cc3)[Cl]3[Cd]4([Cl]1)([n]1ccc(/C(=C(O)\C)C(=O)C)cc1)([n]1ccc(/C(=C(O)\C)C(=O)C)cc1)[Cl]1[Cd]3([Cl]2)([n]2ccc(C(=C(\O)C)\C(=O)C)cc2)([n]2ccc(C(=C(\O)C)\C(=O)C)cc2)[Cl][Cd]1([Cl]4)(Cl)[n]1ccc(/C(C(=O)C)=C(/O)C)cc1
• Title of publication: 3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials
• Authors of publication: Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 705 - 713
• a: 9.8304 ± 0.0008 Å
• b: 13.7388 ± 0.0011 Å
• c: 14.8816 ± 0.0012 Å
• α: 63.4935 ± 0.0011°
• β: 84.0016 ± 0.0013°
• γ: 81.8575 ± 0.0012°
• Cell volume: 1778.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0521
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes