Crystallography Open Database

Information card for entry 7133127

Preview

Coordinates	7133127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N4 O5
Calculated formula	C14 H16 N4 O5
Title of publication	Structure of the Caffeine-Pyrogallol Complex: Revisiting a Pioneering Structural Analysis of a Model Pharmaceutical Cocrystal
Authors of publication	Al-Rahal, Okba; Ferguson, Michael; Lennox, Cameron B.; Male, Louise; Friščić, Tomislav
Journal of publication	Chemical Communications
Year of publication	2024
a	13.8775 ± 0.0012 Å
b	7.5913 ± 0.0004 Å
c	15.0147 ± 0.0012 Å
α	90°
β	116.937 ± 0.01°
γ	90°
Cell volume	1410.2 ± 0.2 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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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