Crystallography Open Database

Information card for entry 7116534

Preview

Coordinates	7116534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 O2
Calculated formula	C38 H38 O2
SMILES	c12ccccc1c(c1c(c2/C=C/c2ccc(cc2)OCCCC)cccc1)/C=C/c1ccc(cc1)OCCCC
Title of publication	Regulating the piezofluorochromism of 9,10-bis(butoxystyryl)anthracenes by isomerization of butyl groups
Authors of publication	Yao Xiong; Xilong Yan; Yawen Ma; Yang Li; Guohui Yin; Ligong Chen
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	3403
a	9.6115 ± 0.0005 Å
b	12.5777 ± 0.0008 Å
c	14.3804 ± 0.001 Å
α	110.013 ± 0.006°
β	107.49 ± 0.005°
γ	99.474 ± 0.005°
Cell volume	1486.96 ± 0.19 Å³
Cell temperature	292.1 ± 0.4 K
Ambient diffraction temperature	292.1 ± 0.4 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	0.1051
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1743
Weighted residual factors for all reflections included in the refinement	0.2033
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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