Crystallography Open Database

Information card for entry 7035506

Preview

Coordinates	7035506.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine)diaquocopper(II) Tetrafluoroborate
Formula	C40 H32 B2 Cu F8 N8 O2
Calculated formula	C40 H32 B2 Cu F8 N8 O2
Title of publication	Flipping of the coordinated triazine moiety in Cu(i)-L2 and the small electronic factor, κel, for direct outer-sphere cross reactions: syntheses, crystal structures and redox behaviour of copper(ii)/(i)-L2 complexes (L = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine).
Authors of publication	Yamada, Atsutoshi; Mabe, Takuya; Yamane, Ryohei; Noda, Kyoko; Wasada, Yuko; Inamo, Masahiko; Ishihara, Koji; Suzuki, Takayoshi; Takagi, Hideo D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	31
Pages of publication	13979 - 13990
a	11.87 ± 0.004 Å
b	11.255 ± 0.003 Å
c	29.713 ± 0.013 Å
α	90°
β	93.5 ± 0.03°
γ	90°
Cell volume	3962 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
153166 (current)	2015-08-08	cif/ Updating files of 7035505, 7035506 Original log message: Adding full bibliography for 7035505--7035506.cif.	7035506.cif
139499	2015-06-23	cif/ Adding structures of 7035505, 7035506 via cif-deposit CGI script.	7035506.cif