Crystallography Open Database

Information card for entry 7105415

Preview

Coordinates	7105415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H34 N4 O6 Zn
Calculated formula	C18 H34 N4 O6 Zn
SMILES	[Zn](OC(=O)C)(OC(=O)C)([N]1CCOC=1NC(C)(C)C)[N]1CCOC=1NC(C)(C)C
Title of publication	Utilizing tautomerization of 2-amino-oxazoline in hydrogen bonding tripodal ligands
Authors of publication	Park, Young Jun; Sickerman, Nathaniel S.; Ziller, Joseph W.; Borovik, A. S.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	15
Pages of publication	2584
a	9.4007 ± 0.0004 Å
b	9.691 ± 0.0004 Å
c	13.1099 ± 0.0005 Å
α	82.3476 ± 0.0004°
β	72.319 ± 0.0004°
γ	87.69 ± 0.0004°
Cell volume	1127.79 ± 0.08 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0252
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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