Crystallography Open Database

Information card for entry 4345584

Preview

Coordinates	4345584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 F N3 Ni O2
Calculated formula	C28 H38 F N3 Ni O2
SMILES	[Ni]12([N]3[C@H](COC=3C(c3n1c(cc3)C(C1OC[C@@H]([N]2=1)C(C)C)(C)C)(C)C)C(C)C)c1ccc(F)cc1
Title of publication	A Readily Accessible Chiral NNN Pincer Ligand with a Pyrrole Backbone and Its Ni(II) Chemistry: Syntheses, Structural Chemistry, and Bond Activations.
Authors of publication	Wenz, Jan; Kochan, Alexander; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	6
Pages of publication	3631 - 3643
a	15.0708 ± 0.00003 Å
b	15.0708 ± 0.00003 Å
c	12.09666 ± 0.00005 Å
α	90°
β	90°
γ	90°
Cell volume	2747.5 ± 0.014 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0161
Residual factor for significantly intense reflections	0.0161
Weighted residual factors for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.0441
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
194705 (current)	2017-04-04	cif/ Adding structures of 4345575, 4345576, 4345577, 4345578, 4345579, 4345580, 4345581, 4345582, 4345583, 4345584, 4345585, 4345586, 4345587, 4345588, 4345589, 4345590 via cif-deposit CGI script.	4345584.cif