Crystallography Open Database

Information card for entry 4104804

Preview

Coordinates	4104804.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	La@C80C6H3Cl2
Chemical name	La@C80C6H3Cl2
Formula	C96.5 H15 Cl2 La
Calculated formula	C96.5 H15 Cl2 La0.9998
Title of publication	Missing Metallofullerene with C80 Cage
Authors of publication	Hidefumi Nikawa; Tomoya Yamada; Baopeng Cao; Naomi Mizorogi; Zdenek Slanina; Takahiro Tsuchiya; Takeshi Akasaka; Kenji Yoza; Shigeru Nagase
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10950 - 10954
a	11.5336 ± 0.0016 Å
b	22.057 ± 0.003 Å
c	20.237 ± 0.003 Å
α	90°
β	105.548 ± 0.002°
γ	90°
Cell volume	4959.8 ± 1.2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.0983
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.239
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4104804.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104804.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104804.cif
29834	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104804 via cif-deposit CGI script.	4104804.cif