Information card for entry 2104287

Structure parameters

• Formula: C21 H37 N3 Na3 Nd O26
• Calculated formula: C21 H37 N3 Na3 Nd O26
• SMILES: [Nd]123456(OC(=O)c7[n]4c(ccc7)C(=O)O1)(OC(=O)c1[n]5c(ccc1)C(=O)O2)OC(=O)c1[n]6c(ccc1)C(=O)O3.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Crystallochemical formula as a tool for describing metal‒ligand complexes ‒ a pyridine-2,6-dicarboxylate example
• Authors of publication: Serezhkin, Viktor N.; Vologzhanina, Anna V.; Serezhkina, Larisa B.; Smirnova, Ekaterina S.; Grachova, Elena V.; Ostrova, Polina V.; Antipin, Mikhail Yu.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: 45 - 53
• a: 10.28 ± 0.0005 Å
• b: 10.996 ± 0.0005 Å
• c: 17.1772 ± 0.0008 Å
• α: 73.761 ± 0.001°
• β: 77.597 ± 0.0009°
• γ: 72.899 ± 0.001°
• Cell volume: 1763.12 ± 0.14 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: 0.0318
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes