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Information card for entry 7217202
Preview
| Coordinates | 7217202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C69 H74 Cl2 Mo2 N2 O8 |
|---|---|
| Calculated formula | C69 H74 Cl2 Mo2 N2 O8 |
| SMILES | c12c3c4c(cccc4)cc2c2[n]4c(ccc2)[C@@]2(O[Mo]54(O1)(=O)=[O][Mo]14([n]6c(c7c(c3c3ccccc3c7)O1)cccc6[C@@]1(O4)[C@@]3(CC[C@H](C1(C)C)C3)C)(=O)=[O]5)[C@@]1(CC[C@H](C2(C)C)C1)C.c1(cc(cc(c1)C)C)C.C(Cl)Cl.c1(cc(cc(c1)C)C)C |
| Title of publication | The crystallographic observation of mesitylene‒mesitylene and mesitylene‒CH2Cl2‒mesitylene adducts trapped in an irregular cavity |
| Authors of publication | Chen, Yu; Ma, Li; Bian, Zheng; Jin, Rizhe; Kang, Chuanqing; Li, Zongjun; Gao, Xiang; Han, Fushe; Qiu, Xuepeng; Gao, Lianxun |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 37 |
| Pages of publication | 8652 |
| a | 14.6862 ± 0.0018 Å |
| b | 15.6249 ± 0.0018 Å |
| c | 13.2871 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3049 ± 0.6 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180503 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72. |
7217202.cif |
| 123423 | 2014-09-08 | cif/ Updating files of 7217201, 7217202 Original log message: Adding full bibliography for 7217201--7217202.cif. |
7217202.cif |
| 120762 | 2014-07-25 | cif/ Adding structures of 7217201, 7217202 via cif-deposit CGI script. |
7217202.cif |
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