Crystallography Open Database

Information card for entry 8000567

Preview

Coordinates	8000567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 N O2
Calculated formula	C6 H5 N O2
Title of publication	Room-Temperature Phosphorescence of Nicotinic Acid and Isonicotinic Acid: Efficient Intermolecular Hydrogen-Bond Interaction in Molecular Array.
Authors of publication	Chen, Yi; Xie, Yujun; Li, Zhen
Journal of publication	The journal of physical chemistry letters
Year of publication	2022
Journal volume	13
Journal issue	7
Pages of publication	1652 - 1659
a	6.3923 ± 0.0007 Å
b	7.2424 ± 0.0009 Å
c	7.4683 ± 0.0008 Å
α	103.707 ± 0.01°
β	114.869 ± 0.011°
γ	106.137 ± 0.01°
Cell volume	275.38 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0597
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.0905
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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