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Information card for entry 4505901
Preview
| Coordinates | 4505901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H23 N O2 |
|---|---|
| Calculated formula | C24 H23 N O2 |
| SMILES | c1(ccc(cc1)C#Cc1cc(ccc1)C)C(=O)[O-].c1(ccccc1)[C@@H](C)[NH3+] |
| Title of publication | Novel Means of Controlling the Solid-State Circular Dichroism Property in a Supramolecular Organic Fluorophore Comprising 4-[2-(Methylphenyl)ethynyl]benzoic Acid by Varying the Position of the Methyl Substituent |
| Authors of publication | Nishiguchi, Noriaki; Kinuta, Takafumi; Sato, Tomohiro; Nakano, Yoko; Harada, Takunori; Tajima, Nobuo; Fujiki, Michiya; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1859 |
| a | 5.9953 ± 0.0005 Å |
| b | 7.2024 ± 0.0006 Å |
| c | 44.908 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1939.2 ± 0.3 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505901.cif |
| 179595 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59. |
4505901.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505901.cif |
| 57369 | 2012-05-18 | cif/ Adding structures of 4505901, 4505902 via cif-deposit CGI script. |
4505901.cif |
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Users of the data should acknowledge the original authors of the
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