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Information card for entry 7243599
Preview
| Coordinates | 7243599.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 | c12c3ccccc3c3=Nc4c5ccccc5c5n4[Nd]4678([n]23)([n]2c(=N5)c3ccccc3c2N=c2c3ccccc3c(=N1)n42)[n]1c2c3ccccc3c1=Nc1c3ccccc3c(n61)N=c1c3ccccc3c([n]71)N=c1c3ccccc3c(=N2)n81 |
| 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 | 28.103 ± 0.003 Å |
| b | 14.1751 ± 0.0013 Å |
| c | 13.1851 ± 0.0012 Å |
| α | 90° |
| β | 115.596 ± 0.002° |
| γ | 90° |
| Cell volume | 4737 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
7243599.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. |
7243599.cif |
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Users of the data should acknowledge the original authors of the
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