Information card for entry 7032730

Structure parameters

• Formula: C28 H38 N5 Na O2
• Calculated formula: C28 H38 N5 Na O2
• SMILES: c1(c(cc(cc1C)C)C)N=[N]1[Na]([O]2CCCC2)([O]2CCCC2)N(=C1C#N)=Nc1c(C)cc(C)cc1C
• Title of publication: Alkali metal salts of formazanate ligands: diverse coordination modes as a result of the nitrogen-rich [NNCNN] ligand backbone.
• Authors of publication: Travieso-Puente, Raquel; Chang, Mu-Chieh; Otten, Edwin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 18035 - 18041
• a: 13.1681 ± 0.0006 Å
• b: 15.7367 ± 0.0007 Å
• c: 13.2976 ± 0.0006 Å
• α: 90°
• β: 91.788 ± 0.002°
• γ: 90°
• Cell volume: 2754.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No