Information card for entry 7018132

Structure parameters

• Formula: C10 H7 N3 O
• Calculated formula: C10 H7 N3 O
• SMILES: O1c2cccnc2Nc2ncccc12
• Title of publication: New trinuclear metal string complexes containing rigid Hdzp ligands: synthesis, structure, magnetism and DFT calculation (Hdzp = 1,9-diazaphenoxazine).
• Authors of publication: Cheng, Ming-Chuan; Liu, Isiah Po-Chun; Hsu, Chan-Hsiang; Lee, Gene-Hsiang; Chen, Chun-Hsien; Peng, Shie-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 3166 - 3173
• a: 6.9523 ± 0.0002 Å
• b: 16.7982 ± 0.0004 Å
• c: 7.5968 ± 0.0002 Å
• α: 90°
• β: 113.721 ± 0.0013°
• γ: 90°
• Cell volume: 812.25 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No