Crystallography Open Database

Information card for entry 4516426

Preview

Coordinates	4516426.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'1,4-Bis[di(benzo[b]thien-2-yl)hydroxymethyl]benzen dimethyl formamide disolvate'
Formula	C46 H40 N2 O4 S4
Calculated formula	C46 H40 N2 O4 S4
SMILES	c1(sc2c(c1)cccc2)C(c1sc2c(c1)cccc2)(O)c1ccc(C(c2cc3ccccc3s2)(c2sc3c(c2)cccc3)O)cc1.C(=O)N(C)C.C(=O)N(C)C
Title of publication	Crystalline Inclusion of Wheel-and-Axle Diol Hosts Featuring Benzo[b]thiophene Units as a Lateral Construction Element
Authors of publication	Katzsch, Felix; Gruber, Tobias; Weber, Edwin
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	5047
a	12.2921 ± 0.0003 Å
b	6.4611 ± 0.0001 Å
c	25.126 ± 0.0006 Å
α	90°
β	96.924 ± 0.001°
γ	90°
Cell volume	1980.97 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
231305 (current)	2019-11-22	cif/ Adding structures of 4516426 via cif-deposit CGI script.	4516426.cif