Crystallography Open Database

Information card for entry 1518369

Preview

Coordinates	1518369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C129 H67 Cl12 N
Calculated formula	C128.999 H66.999 Cl11.997 N
Title of publication	Synthesis and first X-ray structure of a hexa-peri-hexabenzocoronene-fullerene-dyad: a model for an inter-carbon-allotrope hybrid.
Authors of publication	Kratzer, Andreas; Englert, Jan M.; Lungerich, Dominik; Heinemann, Frank W.; Jux, Norbert; Hirsch, Andreas
Journal of publication	Faraday discussions
Year of publication	2014
Journal volume	173
Pages of publication	297 - 310
a	17.6085 ± 0.0013 Å
b	14.6572 ± 0.001 Å
c	36.079 ± 0.003 Å
α	90°
β	95.66 ± 0.003°
γ	90°
Cell volume	9266.3 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1202
Residual factor for significantly intense reflections	0.1112
Weighted residual factors for significantly intense reflections	0.326
Weighted residual factors for all reflections included in the refinement	0.3339
Goodness-of-fit parameter for all reflections included in the refinement	2.767
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518369.cif
128157	2014-12-05	cif/ Adding structures of 1518369 via cif-deposit CGI script.	1518369.cif