Crystallography Open Database

Information card for entry 4106954

Preview

Coordinates	4106954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124.5 H89.5 Cl13.5 F12 N12 O0.5
Calculated formula	C124.5 H88 Cl13.17 F12 N12 O0.495
Title of publication	Supramolecular Engineering of Intrinsic and Extrinsic Porosity in Covalent Organic Cages
Authors of publication	Michael J. Bojdys; Michael E. Briggs; James T. A. Jones; Dave J. Adams; Samantha Y. Chong; Marc Schmidtmann; Andrew I. Cooper
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16566 - 16571
a	30.587 ± 0.002 Å
b	30.587 ± 0.002 Å
c	21.553 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	17463 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2118
Weighted residual factors for all reflections included in the refinement	0.2298
Goodness-of-fit parameter for all reflections included in the refinement	1.249
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.	4106954.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106954.cif
54484	2012-04-27	cif/ Adding structures of 4106954 via cif-deposit CGI script.	4106954.cif