Crystallography Open Database

Information card for entry 4112147

Preview

Coordinates	4112147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H16 Cl13 O4
Calculated formula	C26.9433 H2 Cl13 O4
Title of publication	A Robust Nanocontainer Based on a Pure Organic Free Radical
Authors of publication	Daniel Maspoch; Neus Domingo; Daniel Ruiz-Molina; Klaus Wurst; Javier Tejada; Concepció Rovira; Jaume Veciana
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	730 - 731
a	31.4651 ± 0.0006 Å
b	31.4651 ± 0.0007 Å
c	18.8447 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	16157.6 ± 0.8 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178892 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112147.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112147.cif
64509	2012-08-17	cif/ Adding structures of 4112147 via cif-deposit CGI script.	4112147.cif