Crystallography Open Database

Information card for entry 4087979

Preview

Coordinates	4087979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H62 Cl4 N4 O4 Ti2
Calculated formula	C48 H62 Cl4 N4 O4 Ti2
SMILES	CC1(C2=NC(C)(C)CO2)C2=[N](C(C)(C)CO2)[Ti]23456([c]71[cH]2[cH]3[cH]4[cH]57)([Cl][Ti]12345([N]7C(C)(C)COC=7C(C)(C7=NC(C)(C)CO7)[c]71[cH]2[cH]3[cH]4[cH]57)([Cl]6)Cl)Cl.Cc1ccccc1.Cc1ccccc1
Title of publication	Cyclopentadienyl-bis(oxazoline) Magnesium and Zirconium Complexes in Aminoalkene Hydroaminations
Authors of publication	Eedugurala, Naresh; Hovey, Megan; Ho, Hung-An; Jana, Barun; Lampland, Nicole L.; Ellern, Arkady; Sadow, Aaron D.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	23
Pages of publication	5566
a	8.997 ± 0.004 Å
b	11.915 ± 0.005 Å
c	12.83 ± 0.006 Å
α	68.728 ± 0.006°
β	78.112 ± 0.007°
γ	87.634 ± 0.007°
Cell volume	1253.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.094
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1993
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
237168 (current)	2019-11-24	cif/ Adding structures of 4087976, 4087977, 4087978, 4087979, 4087980 via cif-deposit CGI script.	4087979.cif