Crystallography Open Database

Information card for entry 7152574

Preview

Coordinates	7152574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H46 B4 F16 N14
Calculated formula	C28 H46 B4 F16 N14
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c12cn(n[n+]2C)CCC[n+]2cc(CCCc3cn(CCC[n+]4cc(CCC1)n(C)n4)n[n+]3C)n(C)n2.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
Title of publication	Anion binding in aqueous media by a tetra-triazolium macrocycle.
Authors of publication	White, Nicholas G.; Carvalho, Sílvia; Félix, Vítor; Beer, Paul D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	34
Pages of publication	6951 - 6959
a	7.67099 ± 0.00016 Å
b	18.1327 ± 0.0005 Å
c	14.7503 ± 0.0003 Å
α	90°
β	90.726 ± 0.002°
γ	90°
Cell volume	2051.54 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for all reflections	0.0826
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	0.9762
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180311 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/25.	7152574.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152574.cif
66572	2012-09-11	cif/ Adding structures of 7152571, 7152572, 7152573, 7152574 via cif-deposit CGI script.	7152574.cif