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Information card for entry 7229890
Preview
Coordinates | 7229890.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1-acetyl-3-(phenyl)-5-(1-pyrenyl) pyrazoline |
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Formula | C27 H20 N2 O |
Calculated formula | C27 H20 N2 O |
SMILES | N1(N=C(CC1c1c2ccc3c4c2c(ccc4ccc3)cc1)c1ccccc1)C(=O)C |
Title of publication | Polymorphism and solvates of 1-acetyl-3-(phenyl)-5-(1-pyrenyl)pyrazoline: the structures, thermal and optical-physical properties |
Authors of publication | Feng, Qi; Wang, Jiali; Ding, Shiyuan; Chen, Yang; Diao, Guowang; Zhu, Pingting |
Journal of publication | CrystEngComm |
Year of publication | 2018 |
Journal volume | 20 |
Journal issue | 5 |
Pages of publication | 661 |
a | 9.3054 ± 0.0009 Å |
b | 28.633 ± 0.003 Å |
c | 15.6531 ± 0.0016 Å |
α | 90° |
β | 103.437 ± 0.003° |
γ | 90° |
Cell volume | 4056.5 ± 0.7 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.1595 |
Residual factor for significantly intense reflections | 0.0629 |
Weighted residual factors for significantly intense reflections | 0.1346 |
Weighted residual factors for all reflections included in the refinement | 0.1688 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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