Crystallography Open Database

Information card for entry 7114846

Preview

Coordinates	7114846.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sodium[2.2.2]cryptate cyclotriveratrylene carborane chloroform clathrate
Formula	C49 H81 B11 Cl9 N2 Na O12
Calculated formula	C49 H81 B11 Cl9 N2 Na O12
SMILES	ClC(Cl)Cl.O(c1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2)C.[N]123[Na]456789[N](CC[O]5CC[O]4CC1)(CC[O]6CC[O]7CC2)CC[O]9CC[O]8CC3.[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%13[BH]%145([BH]568[BH]691[BH]%1023[BH]%12%1456)[CH]47%11%13.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Solid state supramolecular assemblies of charged supermolecules (Na[2.2.2]cryptate)+ and anionic carboranes with host cyclotriveratrylene
Authors of publication	Hardie, Michaele J.; Raston, Colin L.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	10
Pages of publication	905
a	13.5449 ± 0.0002 Å
b	25.384 ± 0.0004 Å
c	19.4565 ± 0.0004 Å
α	90°
β	94.084 ± 0.001°
γ	90°
Cell volume	6672.6 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1427
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180262 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48.	7114846.cif
118371	2014-06-30	cif/ Adding structures of 7114845, 7114846 via cif-deposit CGI script.	7114846.cif