Crystallography Open Database

Information card for entry 7249534

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Coordinates	7249534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H4 K N5
Calculated formula	C5 H4 K N5
Title of publication	Crystal structures of potassium and cesium salts of adenine: the role of alkali cations
Authors of publication	Kaur, Sarabjeet; Harvey, Jeremy; Van Meervelt, Luc; Kirschhock, Christine E. A.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	48
Pages of publication	6805 - 6812
a	6.648 ± 0.0006 Å
b	7.4057 ± 0.0005 Å
c	7.122 ± 0.0007 Å
α	90°
β	113.802 ± 0.011°
γ	90°
Cell volume	320.81 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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

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