Crystallography Open Database

Information card for entry 7224237

Preview

Coordinates	7224237.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	221 GASM THF solvate
Formula	C13 H15 N O7.5
Calculated formula	C13 H15 N O7.5
SMILES	C(=O)(c1cc(c(c(c1)O)O)O)O.C1CC(=O)NC1=O.C1CCCO1
Title of publication	A gallic acid‒succinimide co-crystal landscape: polymorphism, pseudopolymorphism, variable stoichiometry co-crystals and concomitant growth of non-solvated and solvated co-crystals
Authors of publication	Kaur, Ramanpreet; Cherukuvada, Suryanarayan; Managutti, Praveen B.; Row, Tayur N. Guru
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	3191
a	5.927 ± 0.005 Å
b	8.342 ± 0.005 Å
c	13.899 ± 0.005 Å
α	79.829 ± 0.005°
β	84.029 ± 0.005°
γ	77.411 ± 0.005°
Cell volume	658.6 ± 0.7 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182636 (current)	2016-05-06	cif/ Updating files of 7224231, 7224232, 7224233, 7224234, 7224235, 7224236, 7224237 Original log message: Adding full bibliography for 7224231--7224237.cif.	7224237.cif
182221	2016-04-20	cif/7 Fixing Z values and formulae	7224237.cif
176394	2016-02-12	cif/ Adding structures of 7224231, 7224232, 7224233, 7224234, 7224235, 7224236, 7224237 via cif-deposit CGI script.	7224237.cif