Crystallography Open Database

Information card for entry 7244957

Preview

Coordinates	7244957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N2
Calculated formula	C4 H6 N2
SMILES	c1cnc(C)[nH]1
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	6.018 ± 0.0002 Å
b	8.1483 ± 0.0004 Å
c	9.6871 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	475.02 ± 0.03 Å³
Cell temperature	120.1 ± 0.3 K
Ambient diffraction temperature	120.1 ± 0.3 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7244957.cif