Crystallography Open Database

Information card for entry 4503338

Preview

Coordinates	4503338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H47 I O5
Calculated formula	C31 H47 I O5
SMILES	Ic1cc(ccc1)C.O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C
Title of publication	Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests
Authors of publication	Aburaya, Kazuaki; Nakano, Kazunori; Sada, Kazuki; Yoswathananont, Nungruethai; Shigesato, Masashi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	1013
a	12.099 ± 0.002 Å
b	8.1616 ± 0.0009 Å
c	16.377 ± 0.002 Å
α	90°
β	109.886 ± 0.007°
γ	90°
Cell volume	1520.8 ± 0.4 Å³
Cell temperature	203.2 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	0.0795
Weighted residual factors for all reflections included in the refinement	0.2015
Goodness-of-fit parameter for all reflections included in the refinement	1.568
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4503338.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503338.cif
41494	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503331, 4503332, 4503333, 4503334, 4503335, 4503336, 4503337, 4503338 via cif-deposit CGI script.	4503338.cif