Crystallography Open Database

Information card for entry 1512310

Preview

Coordinates	1512310.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LiC60CpHTFPB
Chemical name	[LiC60(C5H6)][B(C6H3(CF3)2)4]
Formula	C97 H18 B F24 Li
Calculated formula	C97 H18 B F24 Li
SMILES	C123C4C5c6c1c1c7c8c6C6=[C]9%10[C]=5(c5c%11C=4c4c%12C2(c2c1c1c7c7c%13c8c6c6c8c9c5c5c9c%11c4c4c%11c%12c2c2c1c1c7c7c%13c6c6c8c5c5c9c4c4c%11c2c1c1c4c5c6c71)[C@H]1C=C[C@@H]3C1)[Li]%10.[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
Title of publication	Efficient diels-alder addition of cyclopentadiene to lithium ion encapsulated [60]fullerene.
Authors of publication	Kawakami, Hiroki; Okada, Hiroshi; Matsuo, Yutaka
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	17
Pages of publication	4466 - 4469
a	12.968 ± 0.0004 Å
b	13.2685 ± 0.0004 Å
c	19.4117 ± 0.0006 Å
α	105.621 ± 0.0014°
β	98.5106 ± 0.0015°
γ	97.0837 ± 0.0015°
Cell volume	3134.27 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1844
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.243
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512310.cif
89087	2013-10-09	cif/ Adding structures of 1512310 via cif-deposit CGI script.	1512310.cif