Crystallography Open Database

Information card for entry 7212789

Preview

Structure parameters

Common name	Salt of deoxycholic acid and melamine
Formula	C27 H46 N6 O4
Calculated formula	C27 H46 N6 O4
SMILES	C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)[O-])C)O)O.c1([nH+]c(nc(n1)N)N)N
Title of publication	Supramolecular architectures formed by co-crystallization of bile acids and melamine
Authors of publication	Ikonen, Satu; Nonappa,; Kolehmainen, Erkki
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	4304
a	20.0656 ± 0.0003 Å
b	7.6866 ± 0.001 Å
c	20.2789 ± 0.0003 Å
α	90°
β	115.305 ± 0.0009°
γ	90°
Cell volume	2827.6 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212789.cif
180458	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27.	7212789.cif
93279	2014-01-12	cif/ Adding structures of 7212788, 7212789, 7212790 via cif-deposit CGI script.	7212789.cif