Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017981
Preview
| Coordinates | 2017981.cif |
|---|---|
| Structure factors | 2017981.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 3,13,23-triazahexacyclo[14.7.0.0^2,10^.0^4,9^.0^11,15^.0^17,22^]tricosa- 1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione |
|---|---|
| Chemical name | 12,13-Dihydro-5<i>H</i>-indolo[2,3-<i>a</i>]pyrrolo[3,4-<i>c</i>]carbazole- 5,7(6<i>H</i>)-dione monohydrate |
| Formula | C20 H13 N3 O3 |
| Calculated formula | C20 H13 N3 O3 |
| SMILES | [nH]1c2ccccc2c2c1c1[nH]c3c(c1c1c2c(=O)[nH]c1=O)cccc3.O |
| Title of publication | Arcyriaflavin A monohydrate |
| Authors of publication | Fernandes, José A.; Almeida Paz, Filipe A.; Marques, Joana; Marques, Maria P. M.; Braga, Susana S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o57 - o59 |
| a | 4.7347 ± 0.0001 Å |
| b | 18.1877 ± 0.0007 Å |
| c | 18.1068 ± 0.0006 Å |
| α | 90° |
| β | 93.594 ± 0.002° |
| γ | 90° |
| Cell volume | 1556.17 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1123 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017981.cif 2017981.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017981.cif 2017981.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017981.cif 2017981.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017981.cif 2017981.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017981.cif 2017981.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017981.cif 2017981.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017981.cif 2017981.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017981.cif 2017981.hkl |
| 12082 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2017981 via cif-deposit CGI script. |
2017981.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.