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Information card for entry 1548303
Preview
| Coordinates | 1548303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C152 H146 B2 F48 O2 Pd10 |
|---|---|
| Calculated formula | C144 H136 B2 F48 Pd10 |
| SMILES | [Pd]123456[Pd]789%10[Pd]%11%12%13%14[Pd]%15%16%17%18[Pd]%19%20%21%22[Pd]%23%24%25%26[Pd]%27%28%29%30[Pd]%31%32%33%34[Pd]%35%36%37%38[Pd]%39%40%41%42(C([CH]%36=[C]%35([CH]%32=[CH]%31[CH]%28=[C]%27([CH]%24=[CH]%23[CH]%20=[CH]%19[C]%16(=[CH]%15[CH]%12=[CH]%11[C]8(=[CH]7C3[C]32C(C)(C)CCC[C]1=3C)C)C)C)C)[C]1%39=[C]%40(C)CCCC1(C)C)C([CH]%38=[C]%37([CH]%34=[CH]%33[CH]%30=[C]%29([CH]%26=[CH]%25[CH]%22=[CH]%21[C]%18(=[CH]%17[CH]%14=[CH]%13[C]%10(=[CH]9C6[C]15C(C)(C)CCC[C]4=1C)C)C)C)C)[C]1%41=[C]%42(C)CCCC1(C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Multinuclear metal-binding ability of a carotene |
| Authors of publication | Shinnosuke Horiuchi; Yuki Tachibana; Mitsuki Yamashita; Koji Yamamoto; Kohei Masai; Kohei Takase; Teruo Matsutani; Shiori Kawamata; Yuki Kurashige; Takeshi Yanai; Tetsuro Murahashi |
| Journal of publication | Nature Communications |
| Year of publication | 2015 |
| Journal volume | 6 |
| Pages of publication | 6742 |
| a | 19.4381 ± 0.0011 Å |
| b | 21.7533 ± 0.0012 Å |
| c | 22.0547 ± 0.0013 Å |
| α | 86.871 ± 0.001° |
| β | 84.951 ± 0.001° |
| γ | 66.93 ± 0.001° |
| Cell volume | 8544.5 ± 0.8 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1524 |
| Residual factor for significantly intense reflections | 0.0878 |
| Weighted residual factors for significantly intense reflections | 0.2325 |
| Weighted residual factors for all reflections included in the refinement | 0.2673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203766 (current) | 2017-11-29 | cif/ Adding structures of 1548303 via cif-deposit CGI script. |
1548303.cif |
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Users of the data should acknowledge the original authors of the
structural data.