Crystallography Open Database

Information card for entry 1517783

Preview

Coordinates	1517783.cif

Structure parameters

Formula	C12 H6 B Br2 F4 N2 Na
Calculated formula	C12 H6 B Br2 F4 N2 Na
SMILES	[Na]1[n]2cc(Br)cc3ccc4cc(Br)c[n]1c4c23.[B](F)(F)(F)[F-]
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	14.532 ± 0.003 Å
b	5.026 ± 0.001 Å
c	19.667 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1436.4 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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.	1517783.cif
123928	2014-09-17	cif/ Adding structures of 1517783 via cif-deposit CGI script.	1517783.cif