Crystallography Open Database

Information card for entry 7212788

Preview

Coordinates	7212788.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co-crystal of lithocholic acid and lithocholic acid-melamine salt
Formula	C51 H86 N6 O6
Calculated formula	C51 H86 N6 O6
SMILES	C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)[O-])C)O.C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)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	20.364 ± 0.0005 Å
b	7.789 ± 0.0002 Å
c	31.103 ± 0.0007 Å
α	90°
β	91.8689 ± 0.0014°
γ	90°
Cell volume	4930.8 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1566
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180458 (current)	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.	7212788.cif
93279	2014-01-12	cif/ Adding structures of 7212788, 7212789, 7212790 via cif-deposit CGI script.	7212788.cif