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Information card for entry 4329570
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Coordinates | 4329570.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H16 N8 |
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Calculated formula | C26 H16 N8 |
SMILES | c12c3c(c([nH]1)=Nc1cccc(n1)N=c1c4c(c([nH]1)=Nc1nc([N]2)ccc1)cccc4)cccc3 |
Title of publication | Excitonic Luminescence of Hemiporphyrazines |
Authors of publication | Sabrina M. Huber; Martin S. Seyfried; Anthony Linden; Nathan W. Luedtke |
Journal of publication | Inorganic Chemistry |
Year of publication | 2012 |
Journal volume | 51 |
Pages of publication | 7032 - 7038 |
a | 14.169 ± 0.0004 Å |
b | 4.99877 ± 0.00012 Å |
c | 15.0572 ± 0.0004 Å |
α | 90° |
β | 113.547 ± 0.003° |
γ | 90° |
Cell volume | 977.66 ± 0.05 Å3 |
Cell temperature | 160 ± 1 K |
Ambient diffraction temperature | 160 ± 1 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0596 |
Residual factor for significantly intense reflections | 0.0495 |
Weighted residual factors for significantly intense reflections | 0.1286 |
Weighted residual factors for all reflections included in the refinement | 0.1452 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4329570.cif |
179398 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95. |
4329570.cif |
78627 | 2013-04-02 | cif/ Adding structures of 4329570 via cif-deposit CGI script. |
4329570.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.