Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150614
Preview
Coordinates | 7150614.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C24 H16 N2 O2 |
---|---|
Calculated formula | C24 H16 N2 O2 |
SMILES | o1c(c2nnc(c3c2c2c(ccc4ccc(c3c24)C)C)c2occc2)ccc1 |
Title of publication | Diels‒Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives |
Authors of publication | Rahanyan, Nelli; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S. |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2009 |
Journal volume | 7 |
Journal issue | 10 |
Pages of publication | 2082 - 2092 |
a | 8.3569 ± 0.0005 Å |
b | 9.9526 ± 0.0006 Å |
c | 21.8278 ± 0.0009 Å |
α | 90° |
β | 100.864 ± 0.004° |
γ | 90° |
Cell volume | 1782.94 ± 0.17 Å3 |
Cell temperature | 160 ± 1 K |
Ambient diffraction temperature | 160 ± 1 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 | 0.1263 |
Residual factor for significantly intense reflections | 0.0565 |
Weighted residual factors for significantly intense reflections | 0.1336 |
Weighted residual factors for all reflections included in the refinement | 0.1775 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150614.cif |
180292 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/06. |
7150614.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150614.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150614.cif |
1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150614.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.