Crystallography Open Database

Information card for entry 7153854

Preview

Coordinates	7153854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H130 Br N7 O11
Calculated formula	C116 H130 Br N7 O11
Title of publication	Halide selective anion recognition by an amide-triazolium axle containing [2]rotaxane.
Authors of publication	White, Nicholas G.; Colaço, Ana R; Marques, Igor; Félix, Vítor; Beer, Paul D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	27
Pages of publication	4924 - 4931
a	11.6001 ± 0.0009 Å
b	11.9543 ± 0.0008 Å
c	38.07 ± 0.002 Å
α	92.117 ± 0.005°
β	95.202 ± 0.006°
γ	109.608 ± 0.007°
Cell volume	4939.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1692
Residual factor for significantly intense reflections	0.1407
Weighted residual factors for all reflections	0.3363
Weighted residual factors for significantly intense reflections	0.3239
Weighted residual factors for all reflections included in the refinement	0.3363
Goodness-of-fit parameter for all reflections included in the refinement	1.0893
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7153854.cif
119510	2014-07-07	cif/ Updating files of 7153854 Original log message: Adding full bibliography for 7153854.cif.	7153854.cif
114969	2014-05-31	cif/ Adding structures of 7153854 via cif-deposit CGI script.	7153854.cif