Crystallography Open Database

Information card for entry 4087663

Preview

Coordinates	4087663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 N5 O3 Ti
Calculated formula	C47 H42 N5 O3 Ti
SMILES	c12[n](cccc1c1ccccc1)[Ti]1([n](cccc3c4ccccc4)c3O1)([NH2]Cc1ccccc1)([NH2]Cc1ccccc1)(O2)Oc1c(cccn1)c1ccccc1
Title of publication	Pyridonate-Supported Titanium(III). Benzylamine as an Easy-To-Use Reductant
Authors of publication	Chong, Eugene; Xue, Wei; Storr, Tim; Kennepohl, Pierre; Schafer, Laurel L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4941
a	11.7413 ± 0.0008 Å
b	24.558 ± 0.002 Å
c	14.764 ± 0.001 Å
α	90°
β	113.209 ± 0.003°
γ	90°
Cell volume	3912.6 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0693
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
236905 (current)	2019-11-24	cif/ Adding structures of 4087662, 4087663 via cif-deposit CGI script.	4087663.cif