Crystallography Open Database

Information card for entry 4516428

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Structure parameters

Chemical name	'1,1,4,4-Tetra(benzo[b]thien-2-yl)but-2-yne-1,4-diol dimethyl formamide disolvate'
Formula	C42 H36 N2 O4 S4
Calculated formula	C42 H36 N2 O4 S4
SMILES	OC(c1sc2c(c1)cccc2)(c1sc2c(c1)cccc2)C#CC(O)(c1sc2c(c1)cccc2)c1sc2c(c1)cccc2.O=CN(C)C.O=CN(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	13.8602 ± 0.0004 Å
b	13.4898 ± 0.0004 Å
c	20.883 ± 0.0005 Å
α	90°
β	102.707 ± 0.001°
γ	90°
Cell volume	3808.89 ± 0.18 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	0.0523
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516428.cif
231307	2019-11-22	cif/ Adding structures of 4516428 via cif-deposit CGI script.	4516428.cif