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Information card for entry 7243606
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| Coordinates | 7243606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (bis)phthalocyanine neodymium |
|---|---|
| Chemical name | [phthalocyaninato]-[phthalocyaninato-radical]neodymium(III) |
| Formula | C64 H32 N16 Nd |
| Calculated formula | C64 H32 N16 Nd |
| SMILES | [Nd]123456([n]7c8N=c9n3c(=Nc3[n]4c(=Nc4c%10ccccc%10c(N=c7c7c8cccc7)n54)c4ccccc34)c3c9cccc3)n3c4N=c5[n]1c(N=c1c7c(cccc7)c(=Nc7[n]2c(=Nc3c2c4cccc2)c2ccccc72)n61)c1c5cccc1 |
| Title of publication | Selective crystallization of four bis(phthalocyaninato)lanthanoid(iii) polymorphs |
| Authors of publication | Dailey, Maegan; Besson, Claire |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 40 |
| Pages of publication | 7151 - 7161 |
| a | 8.852 ± 0.002 Å |
| b | 10.604 ± 0.002 Å |
| c | 50.844 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4772.6 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0345 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.859 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270438 (current) | 2021-11-06 | cif/ Updating files of 7243585, 7243586, 7243587, 7243588, 7243589, 7243590, 7243591, 7243592, 7243593, 7243594, 7243595, 7243596, 7243597, 7243598, 7243599, 7243600, 7243601, 7243602, 7243603, 7243604, 7243605, 7243606, 7243607 Original log message: Adding full bibliography for 7243585--7243607.cif. |
7243606.cif |
| 269297 | 2021-09-25 | cif/ Adding structures of 7243585, 7243586, 7243587, 7243588, 7243589, 7243590, 7243591, 7243592, 7243593, 7243594, 7243595, 7243596, 7243597, 7243598, 7243599, 7243600, 7243601, 7243602, 7243603, 7243604, 7243605, 7243606, 7243607 via cif-deposit CGI script. |
7243606.cif |
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Users of the data should acknowledge the original authors of the
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