Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519451
Preview
| Coordinates | 1519451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Spiro-OMeTAD |
|---|---|
| Chemical name | 2,2,7,7-tetrakis(N,N-di-p-methoxyphenylamine)-9,9-spirobifluorene |
| Formula | C84 H70.5 Cl0.5 N4 O8 |
| Calculated formula | C84 H70.5 Cl0.5 N4 O8 |
| SMILES | Clc1ccccc1.O(c1ccc(N(c2cc3C4(c5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc5c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc45)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4c3cc2)c2ccc(OC)cc2)cc1)C |
| Title of publication | A simple spiro-type hole transporting material for efficient perovskite solar cells |
| Authors of publication | Ganesan, Paramaguru; Fu, Kunwu; Gao, Peng; Raabe, Ines; Schenk, Kurt; Scopelliti, Rosario; Luo, Jingshan; Wong, Lydia H.; Grätzel, Michael; Nazeeruddin, Mohammad Khaja |
| Journal of publication | Energy Environ. Sci. |
| Year of publication | 2015 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 1986 |
| a | 13.1111 ± 0.0007 Å |
| b | 16.1465 ± 0.0007 Å |
| c | 16.9214 ± 0.0009 Å |
| α | 75.2 ± 0.004° |
| β | 85.67 ± 0.004° |
| γ | 75.891 ± 0.004° |
| Cell volume | 3358.6 ± 0.3 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519451.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1519451.cif |
| 143707 | 2015-07-11 | cif/ Updating files of 1519450, 1519451 Original log message: Adding full bibliography for 1519450--1519451.cif. |
1519451.cif |
| 135948 | 2015-05-09 | cif/ Adding structures of 1519450, 1519451 via cif-deposit CGI script. |
1519451.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.