Crystallography Open Database

Information card for entry 4346558

Preview

Coordinates	4346558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H48 F N5 O3 Ti
Calculated formula	C35 H48 F N5 O3 Ti
SMILES	[Ti]1234(F)O[N]3(c3c(CN(Cc5ccccc5[N]4(O1)C(C)(C)C)Cc1ccccc1N(O2)C(C)(C)C)cccc3)C(C)(C)C.N#CC
Title of publication	Rearrangement in a tripodal nitroxide ligand to modulate the reactivity of a Ti-F bond.
Authors of publication	Boreen, Michael A.; Bogart, Justin A.; Carroll, Patrick J.; Schelter, Eric J.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	19
Pages of publication	9588 - 9593
a	11.8067 ± 0.0005 Å
b	16.9713 ± 0.0007 Å
c	17.1459 ± 0.0007 Å
α	90°
β	100.324 ± 0.002°
γ	90°
Cell volume	3380 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231836 (current)	2019-11-23	cif/ Adding structures of 4346558 via cif-deposit CGI script.	4346558.cif