Crystallography Open Database

Information card for entry 4111262

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Structure parameters

Chemical name	9,10,12,13-Tetraphenyl-11-oxacyclopenta[b]triphenylene
Formula	C44 H28 O
Calculated formula	C44 H28 O
SMILES	c1cccc2c3ccccc3c3c(c4c(oc(c4c(c3c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis, Structure, and Resolution of Exceptionally Twisted Pentacenes
Authors of publication	Jun Lu; Douglas M. Ho; Nancy J. Vogelaar; Christina M. Kraml; Stefan Bernhard; Neal Byrne; Laura R. Kim; Robert A. Pascal
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	17043 - 17050
a	13.4096 ± 0.0003 Å
b	13.0716 ± 0.0002 Å
c	21.835 ± 0.0005 Å
α	90°
β	127.643 ± 0.001°
γ	90°
Cell volume	3030.61 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0721
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for all reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections	1.124
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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