Crystallography Open Database

Information card for entry 4509344

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Structure parameters

Formula	C17 H28 N2 O6 S
Calculated formula	C17 H28 N2 O6 S
SMILES	O1CCOc2c(OCCOCCOCCOCC1)cccc2.S=C(N)N
Title of publication	Crystal Engineering with Cocrystals of Benzo-[18]Crown-6 and Urea and Thiourea Derivatives
Authors of publication	Wishkerman, Sara; Bernstein, Joel; Hickey, Magali B.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	7
Pages of publication	3204
a	8.416 ± 0.003 Å
b	20.018 ± 0.008 Å
c	11.764 ± 0.005 Å
α	90°
β	99.213 ± 0.008°
γ	90°
Cell volume	1956.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1403
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	0.696
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509344.cif
179629	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 4/50/93.	4509344.cif
97227	2014-01-29	cif/ Adding structures of 4509344 via cif-deposit CGI script.	4509344.cif