Crystallography Open Database

Information card for entry 1502721

Preview

Coordinates	1502721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H9 Li2 Mo N O9
Calculated formula	C4 H9 Li2 Mo N O9
SMILES	C1C(=O)O[Mo]2([NH]1CC(=O)O2)(=O)(=O)=O.[Li+].[Li+].O.O
Title of publication	Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li(6) rings: experimental and computational studies.
Authors of publication	Deb, Dibakar; Giri, Santanab; Chattaraj, Pratim K.; Bhattacharjee, Manish
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	40
Pages of publication	10871 - 10877
a	13.0031 ± 0.0011 Å
b	14.4347 ± 0.0012 Å
c	5.1506 ± 0.0004 Å
α	90°
β	96.347 ± 0.002°
γ	90°
Cell volume	960.82 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502721.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502721.cif
36670	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502721 via cif-deposit CGI script.	1502721.cif