Crystallography Open Database

Information card for entry 4346068

Preview

Coordinates	4346068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 B F24 Na O2 S3
Calculated formula	C46 H40 B F24 Na O2.0001 S3
SMILES	[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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C1C[O]([Na]23([O]4CCCC4)[S]4CC[S]2CC[S]3CC4)CC1
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	12.3957 ± 0.0017 Å
b	12.4121 ± 0.0017 Å
c	19.061 ± 0.003 Å
α	102.501 ± 0.005°
β	102.215 ± 0.006°
γ	92.001 ± 0.004°
Cell volume	2788.3 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1511
Residual factor for significantly intense reflections	0.1103
Weighted residual factors for significantly intense reflections	0.2956
Weighted residual factors for all reflections included in the refinement	0.3647
Goodness-of-fit parameter for all reflections included in the refinement	1.234
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231605 (current)	2019-11-22	cif/ Adding structures of 4346067, 4346068 via cif-deposit CGI script.	4346068.cif