Crystallography Open Database

Information card for entry 4106175

Preview

Coordinates	4106175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H14 S2
Calculated formula	C150 H28 S4
Title of publication	A Scalable Synthesis of Methano[60]fullerene and Congeners by the Oxidative Cyclopropanation Reaction of Silylmethylfullerene
Authors of publication	Ying Zhang; Yutaka Matsuo; Chang-Zhi Li; Hideyuki Tanaka; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8086 - 8089
a	9.8789 ± 0.0003 Å
b	16.4178 ± 0.0005 Å
c	24.5759 ± 0.0007 Å
α	90°
β	100.117 ± 0.0018°
γ	90°
Cell volume	3924 ± 0.2 Å³
Cell temperature	123.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.304
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106175.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106175.cif
52966	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106175 via cif-deposit CGI script.	4106175.cif