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Information card for entry 1514359
Preview
| Coordinates | 1514359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C217 H85 Cl23 Dy2 N24 O |
|---|---|
| Calculated formula | C216 H84 Cl20 Dy2 N24 O |
| SMILES | c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Dy]129([n]78)(n56)([n]34)[n]3c4=Nc5c6c(c(N=c7c8c(c(N=c%10c%11c(c(=Nc3c3c4cccc3)n1%10)cccc%11)[n]27)cccc8)n95)cccc6)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Dy]129(n56)([n]34)([n]78)n3c4=Nc5c6c(c(N=c7c8c(c([n]27)N=c2c7c(c(=Nc3c3c4cccc3)n92)cccc7)cccc8)n15)cccc6)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c%12c%13c%14c%15c%16c%17c%14c%14c%18c%13c(c2c%10c%18c2c3c9c3c(c%142)c%17c2c9c%16c%10c(c%11%15)c6c7c5c%10c9c8c4c32)c1%12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O |
| Title of publication | Co-crystallized fullerene and a mixed (phthalocyaninato)(porphyrinato) dysprosium double-decker SMM |
| Authors of publication | Wang, Hailong; Qian, Kang; Qi, Dongdong; Cao, Wei; Wang, Kang; Gao, Song; Jiang, Jianzhuang |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 3214 |
| a | 16.6402 ± 0.0003 Å |
| b | 27.6773 ± 0.0007 Å |
| c | 39.7657 ± 0.0006 Å |
| α | 90° |
| β | 90.466 ± 0.002° |
| γ | 90° |
| Cell volume | 18313.7 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1192 |
| Residual factor for significantly intense reflections | 0.0977 |
| Weighted residual factors for significantly intense reflections | 0.2745 |
| Weighted residual factors for all reflections included in the refinement | 0.2955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514359.cif |
| 119389 | 2014-07-07 | cif/ Updating files of 1514359, 1514360, 1514361 Original log message: Adding full bibliography for 1514359--1514361.cif. |
1514359.cif |
| 109638 | 2014-04-17 | cif/ Adding structures of 1514359, 1514360, 1514361 via cif-deposit CGI script. |
1514359.cif |
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Users of the data should acknowledge the original authors of the
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