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Information card for entry 7237989
Preview
| Coordinates | 7237989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H42 B2 N4 S |
|---|---|
| Calculated formula | C50 H42 B2 N4 S |
| Title of publication | B–N coordinated triaryl pyrazole: effect of dimerization, and optical and NLO properties |
| Authors of publication | Mukundam, Vanga; Sa, Shreenibasa; Kumari, Anupa; Das, Ritwick; Venkatasubbaiah, Krishnan |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2019 |
| Journal volume | 7 |
| Journal issue | 40 |
| Pages of publication | 12725 |
| a | 11.5795 ± 0.0005 Å |
| b | 12.0816 ± 0.0005 Å |
| c | 16.8101 ± 0.0011 Å |
| α | 97.113 ± 0.004° |
| β | 100.9 ± 0.004° |
| γ | 117.414 ± 0.003° |
| Cell volume | 1989.1 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7237989.cif |
| 238814 | 2019-11-24 | cif/ Adding structures of 7237988, 7237989, 7237990, 7237991 via cif-deposit CGI script. |
7237989.cif |
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Users of the data should acknowledge the original authors of the
structural data.