Crystallography Open Database

Information card for entry 4087935

Preview

Coordinates	4087935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H55 Al F3 N3 O
Calculated formula	C51 H55 Al F3 N3 O
SMILES	[AlH]12([N](c3c(cccc3C(C)C)C(C)C)=C(c3ccccc3)c3[n]1c(ccc3)C(=[NH]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)OCc1ccc(cc1)C(F)(F)F
Title of publication	Insight into Varied Reaction Pathways for O‒H and N‒H Bond Activation by Bis(imino)pyridine Complexes of Al(III)
Authors of publication	Sherbow, Tobias J.; Carr, Cody R.; Saisu, Tomoya; Fettinger, James C.; Berben, Louise A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	35
Journal issue	1
Pages of publication	9
a	11.2001 ± 0.0002 Å
b	12.4244 ± 0.0002 Å
c	18.0337 ± 0.0003 Å
α	101.41 ± 0.0007°
β	98.4568 ± 0.0006°
γ	114.494 ± 0.0007°
Cell volume	2163.42 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
237135 (current)	2019-11-24	cif/ Adding structures of 4087934, 4087935 via cif-deposit CGI script.	4087935.cif