Information card for entry 2018611
Chemical name |
1-<i>n</i>-Butylindeno[2,1-<i>c</i>]pyran-3,9-dione |
Formula |
C16 H14 O3 |
Calculated formula |
C16 H14 O3 |
SMILES |
CCCCc1oc(=O)cc2c1C(=O)c1c2cccc1 |
Title of publication |
An irreversible phase transition in 1-<i>n</i>-butylindeno[2,1-<i>c</i>]pyran-3,9-dione |
Authors of publication |
Batsanov, Andrei S.; Howard, Judith A. K.; Wu, Na; Yang, Zhen; Marder, Todd B. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
10 |
Pages of publication |
o413 - o416 |
a |
4.6539 ± 0.0006 Å |
b |
10.18 ± 0.0012 Å |
c |
14.3718 ± 0.0017 Å |
α |
82.481 ± 0.005° |
β |
88.127 ± 0.007° |
γ |
78.604 ± 0.006° |
Cell volume |
661.71 ± 0.14 Å3 |
Cell temperature |
293 K |
Ambient diffraction temperature |
293 K |
Number of distinct elements |
3 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1056 |
Residual factor for significantly intense reflections |
0.041 |
Weighted residual factors for significantly intense reflections |
0.091 |
Weighted residual factors for all reflections included in the refinement |
0.1099 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.84 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2018611.html