Crystallography Open Database

Information card for entry 4112098

4112097 << 4112098 >> 4112099

Preview

Coordinates	4112098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91.5 H10 Br La O4 S5
Calculated formula	C91.5 H10 Br La O4 S5
Title of publication	A Singly Bonded Derivative of Endohedral Metallofullerene: La@C82CBr(COOC2H5)2
Authors of publication	Lai Feng; Tsukasa Nakahodo; Takatsugu Wakahara; Takahiro Tsuchiya; Yutaka Maeda; Takeshi Akasaka; Tatsuhisa Kato; Ernst Horn; Kenji Yoza; Naomi Mizorogi; Shigeru Nagase
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17136 - 17137
a	11.4183 ± 0.0008 Å
b	20.7335 ± 0.0015 Å
c	21.8982 ± 0.0016 Å
α	90°
β	95.899 ± 0.001°
γ	90°
Cell volume	5156.8 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.1109
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.2087
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71069 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.	4112098.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112098.cif
63718	2012-08-06	cif/ Adding structures of 4112098 via cif-deposit CGI script.	4112098.cif