Crystallography Open Database

Information card for entry 7244958

Preview

Coordinates	7244958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O5
Calculated formula	C16 H16 N2 O5
SMILES	CCOC(=O)c1c(=O)oc2c(c1)ccc(c2)O.c1c[nH]c(C)n1
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	7.51259 ± 0.00018 Å
b	9.8167 ± 0.0003 Å
c	11.1108 ± 0.0002 Å
α	73.303 ± 0.002°
β	82.2052 ± 0.0017°
γ	77.655 ± 0.002°
Cell volume	764.3 ± 0.03 Å³
Cell temperature	120 ± 0.3 K
Ambient diffraction temperature	120 ± 0.3 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7244958.cif