Crystallography Open Database

Information card for entry 7244956

Preview

Coordinates	7244956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O6
Calculated formula	C12 H12 O6
SMILES	o1c2c(cc(C(=O)OCC)c1=O)ccc(O)c2.O
Title of publication	Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach
Authors of publication	Hawkins, Bryson A.; Najib, Elias; Du, Jonathan J.; Lai, Felcia; Platts, James A.; Groundwater, Paul W.; Hibbs, David E.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2022
a	6.6514 ± 0.0003 Å
b	7.1118 ± 0.0003 Å
c	12.5709 ± 0.0003 Å
α	103.594 ± 0.003°
β	96.171 ± 0.003°
γ	98.824 ± 0.004°
Cell volume	564.73 ± 0.04 Å³
Cell temperature	139 ± 20 K
Ambient diffraction temperature	139 ± 20 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	0.0395
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275537 (current)	2022-05-19	cif/ Adding structures of 7244956, 7244957, 7244958 via cif-deposit CGI script.	7244956.cif