Crystallography Open Database

Information card for entry 4024236

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Structure parameters

Formula	C26 H20
Calculated formula	C26 H20
SMILES	c1c(ccc2c1c1ccccc1c1ccccc1c1cc(ccc21)C)C
Title of publication	To Flip or Not To Flip? Assessing the Inversion Barrier of the Tetraphenylene Framework with Enantiopure 2,15-Dideuteriotetraphenylene and 2,7-Dimethyltetraphenylene
Authors of publication	Hui Huang; Timothy Stewart; Matthias Gutmann; Takashi Ohhara; Nobuo Niimura; Yu-Xue Li; Jian-Feng Wen; Robert Bau; Henry N. C. Wong
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	359 - 369
a	14.1975 ± 0.0019 Å
b	14.937 ± 0.002 Å
c	8.9175 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1891.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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