Information card for entry 2211638
Chemical name |
5,5'-(Piperazine-1,4-diyl)bis(8-chloropyrido[2,3-<i>b</i>][1,5]benzoxazepine) |
Formula |
C28 H20 Cl2 N6 O2 |
Calculated formula |
C28 H20 Cl2 N6 O2 |
SMILES |
Clc1ccc2c(c1)N=C(N1CCN(CC1)C1=Nc3cc(Cl)ccc3Oc3c1cccn3)c1c(O2)nccc1 |
Title of publication |
5,5'-(Piperazine-1,4-diyl)bis(8-chloropyrido[2,3-<i>b</i>][1,5]benzoxazepine) |
Authors of publication |
Capuano, Ben; Crosby, Ian T.; Forsyth, Craig M.; Lloyd, Edward J.; Vom, Amelia; Yuriev, Elizabeth |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
12 |
Pages of publication |
o5434 - o5436 |
a |
8.694 ± 0.0002 Å |
b |
8.9993 ± 0.0002 Å |
c |
16.2542 ± 0.0004 Å |
α |
90° |
β |
102.089 ± 0.001° |
γ |
90° |
Cell volume |
1243.52 ± 0.05 Å3 |
Cell temperature |
123 ± 2 K |
Ambient diffraction temperature |
123 ± 2 K |
Number of distinct elements |
5 |
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 |
0.067 |
Residual factor for significantly intense reflections |
0.04 |
Weighted residual factors for significantly intense reflections |
0.093 |
Weighted residual factors for all reflections included in the refinement |
0.104 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.05 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2211638.html