Crystallography Open Database

Information card for entry 4507490

Preview

Coordinates	4507490.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Adenine:fumaric acid
Formula	C9 H9 N5 O4
Calculated formula	C9 H9 N5 O4
SMILES	c1[nH]c(c2c(n1)[nH+]cn2)N.C(=O)(/C=C/C(=O)O)[O-]
Title of publication	Supramolecular Behavior of Adenine with Succinic, Fumaric, and Maleic Acids: Tautomerism, Cocrystallization, Salt Formation, and Solvation
Authors of publication	Thompson, Laura J.; Elias, Norhanida; Male, Louise; Tremayne, Maryjane
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1464
a	3.616 ± 0.0001 Å
b	13.073 ± 0.0006 Å
c	22.0296 ± 0.0009 Å
α	90°
β	94.633 ± 0.003°
γ	90°
Cell volume	1037.98 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0792
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
179610 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507490.cif
85538	2013-05-07	cif/ Adding structures of 4507489, 4507490, 4507491, 4507492 via cif-deposit CGI script.	4507490.cif