Crystallography Open Database

Information card for entry 4509969

Preview

Coordinates	4509969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl N O4 S
Calculated formula	C27 H30 Cl N O4 S
SMILES	OCCCC.[C@H]([C@H](c1ccccc1)[NH3+])(c1ccccc1)O.c1(c(c2ccccc2s1)Cl)C(=O)[O-]
Title of publication	Preparation and Guest Release Properties of Supramolecular 3-Chlorobenzo[b]thiophene Heterocyclic Host Complex
Authors of publication	Wakabayashi, Takashi; Amako, Tomoyuki; Tabata, Hideyuki; Kuroda, Reiko; Imai, Yoshitane
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	32
a	13.626 ± 0.003 Å
b	5.771 ± 0.0012 Å
c	17.465 ± 0.004 Å
α	90°
β	109.134 ± 0.004°
γ	90°
Cell volume	1297.5 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1325
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509969.cif
104155	2014-03-10	cif/ Adding structures of 4509966, 4509967, 4509968, 4509969 via cif-deposit CGI script.	4509969.cif