Crystallography Open Database

Information card for entry 7035519

Preview

Coordinates	7035519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H67 B12 Br11 O2 P2
Calculated formula	C60 H67 B12 Br11 O2 P2
SMILES	[B]1234([B]567([B]891([B]1%102([B]2%113([B]345([B]456([B]678([B]791([B]1%102([B]%1134([B]5671Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)OCCCCCCCC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(C)OCC
Title of publication	Alkoxy substituted halogenated closo-dodecaborates as anions for ionic liquids.
Authors of publication	Jenne, Carsten; Kirsch, Christoph
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	29
Pages of publication	13119 - 13124
a	12.0812 ± 0.0004 Å
b	16.993 ± 0.0005 Å
c	18.491 ± 0.0004 Å
α	88.517 ± 0.002°
β	77.871 ± 0.002°
γ	73.201 ± 0.003°
Cell volume	3550.54 ± 0.19 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.0671
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
153188 (current)	2015-08-08	cif/ Updating files of 7035514, 7035515, 7035516, 7035517, 7035518, 7035519 Original log message: Adding full bibliography for 7035514--7035519.cif.	7035519.cif
139617	2015-06-25	cif/ Adding structures of 7035514, 7035515, 7035516, 7035517, 7035518, 7035519 via cif-deposit CGI script.	7035519.cif