Crystallography Open Database

Information card for entry 4110318

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Coordinates	4110318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26
Calculated formula	C28 H26
SMILES	c1(CCC)c2cc3ccccc3cc2c(c2cc3ccccc3cc12)CCC
Title of publication	Isolation of 6,13-Dipropylpentacene and Its Tautomerization
Authors of publication	Tamotsu Takahashi; Ken Kashima; Shi Li; Kiyohiko Nakajima; Ken-ichiro Kanno
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	15752 - 15753
a	11.394 ± 0.002 Å
b	5.1116 ± 0.0011 Å
c	16.983 ± 0.004 Å
α	90°
β	100.583 ± 0.005°
γ	90°
Cell volume	972.3 ± 0.4 Å³
Cell temperature	298.1 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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