Crystallography Open Database

Information card for entry 4087976

Preview

Coordinates	4087976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 N2 O2
Calculated formula	C21 H32 N2 O2
SMILES	C(C1=NC(C)(C)CO1)(C1=NC(C)(C)CO1)(C1C(=C(C)C(=C1C)C)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	16.5452 ± 0.0013 Å
b	11.8054 ± 0.001 Å
c	10.628 ± 0.0009 Å
α	90°
β	91.602 ± 0.001°
γ	90°
Cell volume	2075.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.1895
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.	4087976.cif