Crystallography Open Database

Information card for entry 4509968

Preview

Coordinates	4509968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 Cl N O4 S
Calculated formula	C26 H28 Cl N O4 S
SMILES	c1(c(C(=O)[O-])sc2ccccc12)Cl.c1(ccccc1)[C@@H]([C@@H](c1ccccc1)O)[NH3+].CCCO
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	13.662 ± 0.005 Å
b	5.636 ± 0.0018 Å
c	31.744 ± 0.011 Å
α	90°
β	101.091 ± 0.005°
γ	90°
Cell volume	2398.6 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0945
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2216
Weighted residual factors for all reflections included in the refinement	0.2413
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4509968.cif
104155	2014-03-10	cif/ Adding structures of 4509966, 4509967, 4509968, 4509969 via cif-deposit CGI script.	4509968.cif