Crystallography Open Database

Information card for entry 4025810

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Coordinates	4025810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O2
Calculated formula	C16 H20 O2
SMILES	c12c(cccc1c(ccc2)OC(C)C)OC(C)C
Title of publication	A Systematic Study of Thermochromic Aromatic Donor-Acceptor Materials
Authors of publication	Paul M. Alvey; Joseph J. Reczek; Vincent Lynch; Brent L. Iverson
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7682 - 7690
a	9.2006 ± 0.0002 Å
b	8.5041 ± 0.0002 Å
c	8.6679 ± 0.0002 Å
α	90°
β	94.442 ± 0.001°
γ	90°
Cell volume	676.16 ± 0.03 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0447
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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