Information card for entry 2210245
Chemical name |
(1R)-6,9,15,18,21-Pentaazapentacyclo[12.7.0.0^1,18^.0^2,7^.0^8,13^]henicosa- 2,4,6,8(13),9,11,14-heptaene |
Formula |
C16 H15 N5 |
Calculated formula |
C16 H15 N5 |
SMILES |
n1cccc2c1c1ncccc1C13N(CCN=C23)CCN1 |
Title of publication |
(1R)-6,9,15,18,21-Pentaazapentacyclo[12.7.0.0^1,18^.0^2,7^.0^8,13^]henicosa-2,4,6,8(13),9,11,14-heptaene |
Authors of publication |
Lin, Long; Qiu, Yong-Cai; Zeng, Rong-Hua; Wu, Jian-Zhong |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
9 |
Pages of publication |
o3739 - o3741 |
a |
10.7254 ± 0.0002 Å |
b |
13.0587 ± 0.0003 Å |
c |
10.2122 ± 0.0002 Å |
α |
90° |
β |
111.609 ± 0.001° |
γ |
90° |
Cell volume |
1329.79 ± 0.05 Å3 |
Cell temperature |
273 ± 2 K |
Ambient diffraction temperature |
273 ± 2 K |
Number of distinct elements |
3 |
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 |
0.0473 |
Residual factor for significantly intense reflections |
0.0375 |
Weighted residual factors for significantly intense reflections |
0.1085 |
Weighted residual factors for all reflections included in the refinement |
0.117 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.062 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2210245.html