Crystallography Open Database

Information card for entry 4514134

Preview

Coordinates	4514134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 O6
Calculated formula	C19 H20 O6
SMILES	O/C(=C\C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1
Title of publication	Camera Method for Monitoring a Mechanochromic Luminescent β-Diketone Dye with Rapid Recovery.
Authors of publication	Butler, Tristan; Mathew, Alexander S.; Sabat, Michal; Fraser, Cassandra L.
Journal of publication	ACS applied materials & interfaces
Year of publication	2017
Journal volume	9
Journal issue	20
Pages of publication	17603 - 17612
a	17.784 ± 0.0019 Å
b	7.5472 ± 0.0008 Å
c	25.281 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3393.2 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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