Information card for entry 1549167

Structure parameters

• Chemical name: Catena((mu-4,4'-bipyridine-N,N')-tetraaqua-zinc(II) bis(hydrogen diethylmalonate) 4,4'-bipyridine dihydrate)
• Formula: C34 H50 N4 O14 Zn
• Calculated formula: C34 H50 N4 O14 Zn
• SMILES: [Zn]([OH2])([OH2])([n]1ccc(c2cc[n](cc2)[Zn]([OH2])([OH2])([OH2])([OH2])[n]2ccc(c3ccncc3)cc2)cc1)([OH2])[OH2].[O-]C(=O)C(C(=O)O)(CC)CC.n1ccc(c2ccncc2)cc1.O.O=C([O-])C(C(=O)O)(CC)CC.O.O.O.[O-]C(=O)C(C(=O)O)(CC)CC.n1ccc(c2ccncc2)cc1.O=C([O-])C(C(=O)O)(CC)CC
• Title of publication: Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers
• Authors of publication: Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• a: 22.6008 ± 0.0012 Å
• b: 11.4154 ± 0.0006 Å
• c: 17.1552 ± 0.0009 Å
• α: 90°
• β: 120.308 ± 0.001°
• γ: 90°
• Cell volume: 3821.1 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No