Information card for entry 4068837

Structure parameters

• Formula: C16 H16 N4
• Calculated formula: C16 H16 N4
• SMILES: c1(ccncc1)NNc1ccncc1.c1ccccc1
• Title of publication: Reactions of Low-Valent Titanocene(II) Fragments withtrans-4,4′-Azobispyridine (RNNR, R = C5H4N): Formation of Tetranuclear Molecular Squares bytrans−cisIsomerization
• Authors of publication: Theilmann, Oliver; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2799
• a: 12.8618 ± 0.0011 Å
• b: 12.8618 ± 0.0011 Å
• c: 17.9097 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2962.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No