Crystallography Open Database

Information card for entry 7247411

Preview

Coordinates	7247411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N4 O7
Calculated formula	C14 H14 N4 O7
SMILES	Oc1cc(O)c(C(=O)O)c(O)c1.O=C1N(c2c(n(cn2)C)C(=O)N1)C
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	7.9228 ± 0.0002 Å
b	6.33067 ± 0.00019 Å
c	29.1969 ± 0.0006 Å
α	90°
β	95.122 ± 0.002°
γ	90°
Cell volume	1458.57 ± 0.06 Å³
Cell temperature	212.99 ± 0.1 K
Ambient diffraction temperature	212.99 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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

Version history

Revision	Date	Message	Files
287345 (current)	2023-11-06	cif/ Updating files of 7247410, 7247411, 7247412, 7247413 Original log message: Adding full bibliography for 7247410--7247413.cif.	7247411.cif
286359	2023-09-16	cif/ Adding structures of 7247410, 7247411, 7247412, 7247413 via cif-deposit CGI script.	7247411.cif