Crystallography Open Database

Information card for entry 4325055

Preview

Coordinates	4325055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N2 O4
Calculated formula	C11 H14 N2 O4
SMILES	Oc1c(cc(cc1N(=O)=O)C(C)(C)C)/C=N/O
Title of publication	Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants
Authors of publication	Ross S. Forgan; Benjamin D. Roach; Peter A. Wood; Fraser J. White; John Campbell; David K. Henderson; Eduardo Kamenetzky; Fiona E. McAllister; Simon Parsons; Elna Pidcock; Patricia Richardson; Ronald M. Swart; Peter A. Tasker
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4515 - 4522
a	5.9763 ± 0.0002 Å
b	7.3363 ± 0.0003 Å
c	13.4872 ± 0.0005 Å
α	80.545 ± 0.002°
β	80.03 ± 0.002°
γ	86.569 ± 0.002°
Cell volume	574.19 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179353 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50.	4325055.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325055.cif
43507	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325055 via cif-deposit CGI script.	4325055.cif