Crystallography Open Database

Information card for entry 7710973

Preview

Coordinates	7710973.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1E,1'E,1''E,1'''E)-1,1',1'',1'''-(naphthalene-1,8-diylbis(pyridine-4,2,6-triyl))tetrakis(N-neopentylethan-1-imine)
Formula	C54 H80 N6
Calculated formula	C54 H80 N6
SMILES	n1c(/C(=N/CC(C)(C)C)C)cc(c2c3c(c4cc(nc(c4)/C(=N/CC(C)(C)C)C)/C(=N/CC(C)(C)C)C)cccc3ccc2)cc1/C(=N/CC(C)(C)C)C.C(CC)CCC
Title of publication	Synthesis and Reactivity of Dinuclear Copper(I) Pyridine, Diimine Complexes
Authors of publication	Stephan, Michel; Dammannn, Wiebke; Burger, Peter
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.821 ± 0.0003 Å
b	12.6112 ± 0.0004 Å
c	19.3792 ± 0.0005 Å
α	82.496 ± 0.002°
β	77.379 ± 0.002°
γ	85.977 ± 0.002°
Cell volume	2556.23 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277250 (current)	2022-08-16	cif/ Adding structures of 7710973, 7710974, 7710975, 7710976 via cif-deposit CGI script.	7710973.cif