Crystallography Open Database

Information card for entry 1515076

Preview

Coordinates	1515076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H40
Calculated formula	C120 H40
Title of publication	Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the solid-state structure of C60@[10]CPP
Authors of publication	Xia, Jianlong; Bacon, Jeffrey W.; Jasti, Ramesh
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3018
a	12.8737 ± 0.0003 Å
b	19.0556 ± 0.0004 Å
c	27.2224 ± 0.0006 Å
α	69.54 ± 0.002°
β	79.038 ± 0.002°
γ	79.051 ± 0.002°
Cell volume	6087.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.2104
Weighted residual factors for all reflections included in the refinement	0.2236
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 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.	1515076.cif
110860	2014-04-20	cif/ Adding structures of 1515074, 1515075, 1515076 via cif-deposit CGI script.	1515076.cif