Crystallography Open Database

Information card for entry 7208676

7208675 << 7208676 >> 7208677

Preview

Coordinates	7208676.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3-Brpy)CuF2.2H2O
Formula	C5 H8 Br Cu F2 N O2
Calculated formula	C5 H8 Br Cu F2 N O2
SMILES	c1(ccc[n](c1)[Cu](F)(F)([OH2])[OH2])Br
Title of publication	Effect of intermolecular interactions on the molecular structure; theoretical study and crystal structures of 4-bromopyridinium tetrafluoroborate and diaqua(3-bromopyridine)difluorocopper(ii)
Authors of publication	Awwadi, Firas F.; Haddad, Salim F.; Twamley, Brendan; Willett, Roger D.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6761
a	7.7096 ± 0.0014 Å
b	6.7687 ± 0.0012 Å
c	8.5459 ± 0.0015 Å
α	90°
β	105.241 ± 0.004°
γ	90°
Cell volume	430.27 ± 0.13 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	7
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208676.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208676.cif
71449	2013-01-20	cif/ Adding structures of 7208675, 7208676 via cif-deposit CGI script.	7208676.cif