Crystallography Open Database

Information card for entry 7203090

7203089 << 7203090 >> 7203091

Preview

Coordinates	7203090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H111 N O12
Calculated formula	C60 H89 N O12
SMILES	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.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.CCCCCCCCCCCC[NH3+].O.O
Title of publication	Cholic acid as host for long linear molecules: a series of co-crystals with n-alkylammonia
Authors of publication	Tomašić, Vlasta; Štefanić, Zoran
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	11
Pages of publication	1124
a	18.291 ± 0.007 Å
b	7.973 ± 0.003 Å
c	20.566 ± 0.007 Å
α	90°
β	95.049 ± 0.003°
γ	90°
Cell volume	2987.6 ± 1.9 Å³
Cell temperature	293 ± 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 significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.294
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180361 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/30.	7203090.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203090.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203090.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7203090.cif