Crystallography Open Database

Information card for entry 7247412

Preview

Coordinates	7247412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N4 O9
Calculated formula	C14 H18 N4 O9
Title of publication	Six novel multicomponent systems of theobromine with carboxylic acids: crystallographic structures, solubility determination and DFT calculations
Authors of publication	Yuan, Xin-Yue; Cheng, Yan; Liu, Jun; Sun, Qi-Lei; Xue, Fu-Min
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	40
Pages of publication	5682 - 5696
a	27.746 ± 0.004 Å
b	6.6694 ± 0.001 Å
c	17.362 ± 0.003 Å
α	90°
β	92.936 ± 0.006°
γ	90°
Cell volume	3208.6 ± 0.9 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0783
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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