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Information card for entry 1564315
Preview
Coordinates | 1564315.cif |
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Original paper (by DOI) | HTML |
Formula | C7 H7 N3 O3 |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
268480 (current) | 2021-09-04 | cif/ Updating files of 1564315 Original log message: Adding full bibliography for 1564315.cif. |
1564315.cif |
267897 | 2021-08-03 | cif/ Adding structures of 1564315 via cif-deposit CGI script. |
1564315.cif |
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