Information card for entry 4068834

Structure parameters

• Formula: C10 H12 N4 O2
• Calculated formula: C10 H12 N4 O2
• SMILES: c1cc(/N=N/c2ccncc2)ccn1.O.O
• 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: 9.9257 ± 0.0019 Å
• b: 4.702 ± 0.0006 Å
• c: 11.978 ± 0.003 Å
• α: 90°
• β: 96.82 ± 0.03°
• γ: 90°
• Cell volume: 555.07 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No