Crystallography Open Database

Information card for entry 7027742

Preview

Coordinates	7027742.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(triphenylphosphine)bis(pyridazine)copper(I) tetrafluoroborate
Formula	C44 H38 B Cu F4 N4 P2
Calculated formula	C44 H38 B Cu F4 N4 P2
SMILES	[Cu]([n]1ncccc1)([n]1ncccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	The role of hydrogen-bonding interactions in stabilising trigonal planar copper(I) in Cu(BF4)‒pyridazine‒nitrile systems †
Authors of publication	Batsanov, Andrei S.; Begley, Michael J.; George, Michael W.; Hubberstey, Peter; Munakata, Meguma; Russell, Claire E.; Walton, Paul H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	23
Pages of publication	4251
a	10.814 ± 0.004 Å
b	15.523 ± 0.004 Å
c	26.746 ± 0.007 Å
α	86.86 ± 0.03°
β	100.39 ± 0.02°
γ	100.91 ± 0.02°
Cell volume	4335 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.088
Goodness-of-fit parameter for significantly intense reflections	1.0188
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027742.cif
95693	2014-01-28	cif/ Adding structures of 7027739, 7027740, 7027741, 7027742, 7027743 via cif-deposit CGI script.	7027742.cif