Information card for entry 4329698

Structure parameters

• Formula: C30 H30 N10
• Calculated formula: C30 H30 N10
• SMILES: N(Cc1nnn(c1)Cc1ccccc1)(Cc1nnn(c1)Cc1ccccc1)Cc1nnn(c1)Cc1ccccc1
• Title of publication: Capped-Tetrahedrally Coordinated Fe(II) and Co(II) Complexes Using a "Click"-Derived Tripodal Ligand: Geometric and Electronic Structures
• Authors of publication: David Schweinfurth; Serhiy Demeshko; Marat M. Khusniyarov; Sebastian Dechert; Venkatanarayana Gurram; Michael R. Buchmeiser; Franc Meyer; Biprajit Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7592 - 7597
• a: 5.5898 ± 0.0002 Å
• b: 21.7165 ± 0.0006 Å
• c: 22.0753 ± 0.0009 Å
• α: 90°
• β: 93.467 ± 0.003°
• γ: 90°
• Cell volume: 2674.84 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No