Crystallography Open Database

Information card for entry 4346067

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Structure parameters

Formula	C48 H44 B F24 Na S8
Calculated formula	C48 H44 B F24 Na S8
SMILES	[S]12[Na]345678[S](CC1)CC[S]3CC[S]4CC[S]5CC[S]6CC[S]7CC[S]8CC2.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Sodium thioether macrocyclic chemistry: remarkable homoleptic octathia coordination to Na(+).
Authors of publication	Champion, Martin J. D.; Dyke, John M.; Levason, William; Light, Mark E.; Pugh, David; Bhakhoa, Hanusha; Rhyman, Lydia; Ramasami, Ponnadurai; Reid, Gillian
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2497 - 2499
a	12.8461 ± 0.0016 Å
b	12.9256 ± 0.0017 Å
c	18.696 ± 0.002 Å
α	80.074 ± 0.005°
β	72.78 ± 0.004°
γ	89.917 ± 0.006°
Cell volume	2916.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.2255
Weighted residual factors for all reflections included in the refinement	0.2316
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4346067.cif
231605	2019-11-22	cif/ Adding structures of 4346067, 4346068 via cif-deposit CGI script.	4346067.cif