Crystallography Open Database

Information card for entry 1517782

Preview

Coordinates	1517782.cif

Structure parameters

Formula	C12 H7 B Br F4 N2 Na
Calculated formula	C12 H7 B Br F4 N2 Na
SMILES	[B](F)(F)(F)[F-].c1ccc2ccc3c(ncc(Br)c3)c2n1.[Na+]
Title of publication	Four sodium tetrafluoroborate directed supramolecular networks having 3- and 3,8-disubstituted 1,10-phenanthroline ligands
Authors of publication	Hui-Fen Qian; Yuan Liu; Tao Tao; Ke-Hua Gu; Gui Yin; Wei Huang
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	405
Pages of publication	1 - 8
a	7.1267 ± 0.0014 Å
b	22.64 ± 0.005 Å
c	17.917 ± 0.004 Å
α	90°
β	108.39 ± 0.03°
γ	90°
Cell volume	2743.2 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0889
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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.	1517782.cif
123927	2014-09-17	cif/ Adding structures of 1517782 via cif-deposit CGI script.	1517782.cif