Crystallography Open Database

Information card for entry 1517679

Preview

Coordinates	1517679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 B2 F8 N4
Calculated formula	C18 H18 B2 F8 N4
SMILES	C1(c2ccccn2)N(Cc2cccc[n+]12)Cc1cccc[nH+]1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Mechanistic Studies on Covalent Assemblies of Metal-Mediated Hemi-Aminal Ethers.
Authors of publication	Jo, Hyun Hwa; Edupuganti, Ramakrishna; You, Lei; Dalby, Kevin N.; Anslyn, Eric V.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	158 - 164
a	7.9704 ± 0.0006 Å
b	9.6387 ± 0.0007 Å
c	26.395 ± 0.002 Å
α	90°
β	98.556 ± 0.004°
γ	90°
Cell volume	2005.2 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0746
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517679.cif
130969	2015-02-04	cif/ Updating files of 1517679 Original log message: Adding full bibliography for 1517679.cif.	1517679.cif
123687	2014-09-11	cif/ Adding structures of 1517679 via cif-deposit CGI script.	1517679.cif