Crystallography Open Database

Information card for entry 4500489

Preview

Coordinates	4500489.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu-Nitroisophthalate
Formula	C9 H5 Cu N3 O6
Calculated formula	C9 H5 Cu N3 O6
Title of publication	High-Throughput Study of the Cu(CH3COO)2·H2O−5-Nitroisophthalic Acid−Heterocyclic Ligand System: Synthesis, Structure, Magnetic, and Heterogeneous Catalytic Studies of Three Copper Nitroisophthalates
Authors of publication	Sarma, Debajit; Ramanujachary, K. V.; Stock, Norbert; Natarajan, Srinivasan
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1357
a	16.3706 ± 0.0008 Å
b	16.3706 ± 0.0008 Å
c	22.5362 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	5230.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500489.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500489.cif
34516	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500489, 4500490, 4500491 via cif-deposit CGI script.	4500489.cif