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Information card for entry 4510401
Preview
| Coordinates | 4510401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cl-Cl12BsubPc chloroform solvate |
|---|---|
| Chemical name | Chlorodo(dodecachlorosubphthalocyaninato)boron(III)(chloroform) |
| Formula | C25 H B Cl16 N6 |
| Calculated formula | C25 H B Cl16 N6 |
| SMILES | Clc1c2c3n4c(c2c(Cl)c(Cl)c1Cl)N=c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2c2[n]1[B]4(Cl)n1c(c4c(Cl)c(Cl)c(Cl)c(Cl)c4c1=N3)=N2.ClC(Cl)Cl |
| Title of publication | Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines |
| Authors of publication | Morse, Graham E.; Gong, Ivan; Kawar, Yazan; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2138 |
| a | 8.5924 ± 0.0002 Å |
| b | 14.3712 ± 0.0006 Å |
| c | 14.8152 ± 0.0006 Å |
| α | 113.893 ± 0.0015° |
| β | 97.251 ± 0.002° |
| γ | 93.484 ± 0.002° |
| Cell volume | 1646.6 ± 0.11 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179651 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04. |
4510401.cif |
| 115640 | 2014-06-05 | cif/ Updating files of 4510399, 4510400, 4510401, 4510402, 4510403, 4510404, 4510405, 4510406 Original log message: Adding full bibliography for 4510399--4510406.cif. |
4510401.cif |
| 109436 | 2014-04-13 | cif/ Adding structures of 4510401 via cif-deposit CGI script. |
4510401.cif |
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