Information card for entry 4504293

Structure parameters

• Formula: C15 H17 N5 O2
• Calculated formula: C15 H17 N5 O2
• SMILES: n1ccc(Nc2nc(Nc3ccncc3)ccc2)cc1.O.O
• Title of publication: Subtle Structural Changes in Coordination Chains: Influence of the Flexibility of the Precursor Ligands and of the Solvent
• Authors of publication: Wang, Cui-Juan; Ma, Hai-Rui; Wang, Yao-Yu; Liu, Ping; Zhou, Li-Jun; Shi, Qi-Zhen; Peng, Shie-Ming
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1811
• a: 10.358 ± 0.005 Å
• b: 16.092 ± 0.007 Å
• c: 9.243 ± 0.004 Å
• α: 90°
• β: 92.219 ± 0.008°
• γ: 90°
• Cell volume: 1539.5 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No