Information card for entry 1564315

Structure parameters

• Formula: C7 H7 N3 O3
• Calculated formula: C7 H7 N3 O3
• SMILES: c1(ccc(cc1)NNC=O)N(=O)=O
• Title of publication: Gas-Phase UV Spectroscopy of Chemical Intermediates Produced in Solution: Oxidation Reactions of Phenylhydrazines by DDQ.
• Authors of publication: Machida, Shiori; Kida, Motoki; Muramatsu, Satoru; Hirao, Takehiro; Haino, Takeharu; Inokuchi, Yoshiya
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2021
• Journal volume: 125
• Journal issue: 31
• Pages of publication: 6697 - 6702
• a: 10.2828 ± 0.0016 Å
• b: 9.526 ± 0.0015 Å
• c: 7.9993 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 783.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No