Crystallography Open Database

Information card for entry 7133128

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Coordinates	7133128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 N4 O9
Calculated formula	C14 H24 N4 O9
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	23.1123 ± 0.0005 Å
b	23.1123 ± 0.0005 Å
c	6.8449 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3656.4 ± 0.15 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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