Crystallography Open Database

Information card for entry 7212790

Preview

Coordinates	7212790.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cholic acid-melamine co-crystal hemihydrate
Formula	C27 H47 N6 O5.5
Calculated formula	C27 H47 N6 O5.5
SMILES	O.C1C[C@H](C[C@H]2C[C@H]([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)O.n1c(N)nc(N)nc1N
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	19.7152 ± 0.0007 Å
b	7.7592 ± 0.0003 Å
c	20.4722 ± 0.0007 Å
α	90°
β	115.078 ± 0.002°
γ	90°
Cell volume	2836.5 ± 0.18 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	0.0858
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7212790.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.	7212790.cif
93279	2014-01-12	cif/ Adding structures of 7212788, 7212789, 7212790 via cif-deposit CGI script.	7212790.cif