Crystallography Open Database

Information card for entry 4071590

Preview

Coordinates	4071590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29.5 B N3 O3.25
Calculated formula	C21 H29 B N3 O3.25
Title of publication	A New Scorpionate Ligand: Tris(4,4-dimethyl-2-oxazolinyl)borate and Its Zirconium(IV) Complexes
Authors of publication	Dunne, James F.; Su, Jiachun; Ellern, Arkady; Sadow, Aaron D.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	11
Pages of publication	2399
a	17.756 ± 0.002 Å
b	14.0182 ± 0.0017 Å
c	19.789 ± 0.002 Å
α	90°
β	108.613 ± 0.002°
γ	90°
Cell volume	4668 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1303
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2211
Weighted residual factors for all reflections included in the refinement	0.2618
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4071590.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071590.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071590.cif
43930	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071589, 4071590 via cif-deposit CGI script.	4071590.cif