Crystallography Open Database

Information card for entry 4106174

Preview

Coordinates	4106174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H17 Cl3
Calculated formula	C154 H36 Cl12
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	9.9678 ± 0.0003 Å
b	22.5433 ± 0.0007 Å
c	20.4289 ± 0.0006 Å
α	90°
β	101.644 ± 0.0017°
γ	90°
Cell volume	4496.1 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.4554
Goodness-of-fit parameter for all reflections included in the refinement	2.994
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.	4106174.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106174.cif
52965	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106174 via cif-deposit CGI script.	4106174.cif