Crystallography Open Database

Information card for entry 4087980

Preview

Coordinates	4087980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H45 N4 O2 Zr
Calculated formula	C23 H41 N5 O2 Zr
SMILES	[Zr]12345([cH]6[cH]1[cH]2[c]3([cH]46)C(C1=[N]5C(CO1)(C)C)(C)C1=NC(CO1)(C)C)(N(C)C)(N(C)C)N(C)C
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	9.1768 ± 0.0007 Å
b	10.8157 ± 0.0008 Å
c	13.5557 ± 0.001 Å
α	97.781 ± 0.001°
β	102.435 ± 0.001°
γ	93.238 ± 0.001°
Cell volume	1296.68 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4087980.cif