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Information card for entry 4503916
Preview
| Coordinates | 4503916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Hexachloroazatriquinacene - 3C70 - 3PhCl |
|---|---|
| Formula | C237 H18 Cl9 N |
| Calculated formula | C237 H18 Cl9 N |
| SMILES | ClC1=C(Cl)C2N3C(C(Cl)=C2Cl)C(Cl)=C(Cl)C13.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%10c%11c5c5c%11c7c4c4c7c8c3c3c8c9c2c2c1c6c1c(c82)c(c73)c(c%114)c1c%105.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%10c%11c5c5c%11c7c4c4c7c8c3c3c8c9c2c2c1c6c1c(c82)c(c73)c(c%114)c1c%105.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%10c%11c5c5c%11c7c4c4c7c8c3c3c8c9c2c2c1c6c1c(c82)c(c73)c(c%114)c1c%105 |
| Title of publication | Ordered Crystals of Fullerenes Produced by Cocrystallization with Halogenated Azatriquinacenes |
| Authors of publication | Pham, David; Ceron-Bertran, Jordi; Olmstead, Marilyn M.; Mascal, Mark; Balch, Alan L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 75 |
| a | 21.8982 ± 0.0006 Å |
| b | 27.3098 ± 0.0007 Å |
| c | 20.1293 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12038 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179574 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/39. |
4503916.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503916.cif |
| 44813 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503916 via cif-deposit CGI script. |
4503916.cif |
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Users of the data should acknowledge the original authors of the
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