Crystallography Open Database

Information card for entry 4511785

Preview

Coordinates	4511785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Li N O4
Calculated formula	C6 H6 Li N O4
Title of publication	Li+and Ca2+Derivatives of the Isonicotinate-N-oxide Ion Including Single Crystal-to-Single Crystal Transformations
Authors of publication	White, Keith F.; Abrahams, Brendan F.; Maynard-Casely, Helen; Robson, Richard
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4602
a	7.9669 ± 0.0005 Å
b	9.9375 ± 0.0007 Å
c	8.7046 ± 0.0005 Å
α	90°
β	90.186 ± 0.005°
γ	90°
Cell volume	689.15 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.205
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511785.cif
122855	2014-09-06	cif/ Updating files of 4511785, 4511786, 4511787, 4511788, 4511789 Original log message: Adding full bibliography for 4511785--4511789.cif.	4511785.cif
122347	2014-08-22	cif/ Adding structures of 4511785, 4511786, 4511787, 4511788, 4511789 via cif-deposit CGI script.	4511785.cif