Crystallography Open Database

Information card for entry 7243080

Preview

Coordinates	7243080.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrahydrofuran-2,3,4,5-tetracarboxylic acid + 2-aminopyrimidine
Chemical name	Tetrahydrofuran-2,3,4,5-tetracarboxylic acid + 2-aminopyrimidine
Formula	C12 H13 N3 O9
Calculated formula	C12 H13 N3 O9
Title of publication	In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt
Authors of publication	Garg, Utsav; Azim, Yasser; Alam, Mahboob
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	35
Pages of publication	21463 - 21474
a	10.8226 ± 0.0009 Å
b	13.7338 ± 0.0008 Å
c	9.9166 ± 0.0009 Å
α	90°
β	106.482 ± 0.009°
γ	90°
Cell volume	1413.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0592
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
266554 (current)	2021-06-18	cif/ Adding structures of 7243080 via cif-deposit CGI script.	7243080.cif