Crystallography Open Database

Information card for entry 7229282

Preview

Coordinates	7229282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 O4
Calculated formula	C12 H8 O4
SMILES	Oc1c(ccc2ccc(c(O)c12)C=O)C=O
Title of publication	A Study of Competitive Multiple Hydrogen Bonding Effect and Its Associated Excited-State Proton Transfer Tautomerism
Authors of publication	Chen, Yi-Ting; Wu, Pei-Jhen; Peng, Chia-Yu; Shen, Jiun-Yi; Tsai, Cheng-Cheng; Hu, Wei-Ping; Chou, Pi-Tai
Journal of publication	Phys. Chem. Chem. Phys.
Year of publication	2017
a	3.796 ± 0.0003 Å
b	18.3816 ± 0.0013 Å
c	13.3342 ± 0.001 Å
α	90°
β	90.367 ± 0.005°
γ	90°
Cell volume	930.4 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2515
Weighted residual factors for all reflections included in the refinement	0.2722
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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