Crystallography Open Database

Information card for entry 7226097

Preview

Coordinates	7226097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 N4 O18
Calculated formula	C20 H30 N4 O18
Title of publication	Testing the limits of NMR crystallography: the case of caffeine‒citric acid hydrate
Authors of publication	Kerr, Hannah E.; Mason, Helen E.; Sparkes, Hazel A.; Hodgkinson, Paul
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	35
Pages of publication	6700
a	16.7407 ± 0.0006 Å
b	9.5561 ± 0.0003 Å
c	16.5918 ± 0.0006 Å
α	90°
β	90.525 ± 0.003°
γ	90°
Cell volume	2654.18 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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