Crystallography Open Database

Information card for entry 4507491

Preview

Coordinates	4507491.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Adenine:maleic acid
Formula	C9 H9 N5 O4
Calculated formula	C9 H9 N5 O4
SMILES	c1nc(c2c([nH]1)nc[nH+]2)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	3.61 ± 0.003 Å
b	13.323 ± 0.011 Å
c	22.187 ± 0.019 Å
α	90°
β	92.258 ± 0.007°
γ	90°
Cell volume	1066.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0582
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.6889 Å
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.	4507491.cif
85538	2013-05-07	cif/ Adding structures of 4507489, 4507490, 4507491, 4507492 via cif-deposit CGI script.	4507491.cif