Crystallography Open Database

Information card for entry 4303553

Preview

Coordinates	4303553.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	distorted Nicotinic acid tetraethylene glycol calcium iodide trihydrat
Formula	C20 H30 Ca I2 N2 O10
Calculated formula	C20 H30 Ca I2 N2 O10
SMILES	[I-].[I-].[Ca]123([O](CC[O]3CCOC(c3cccnc3)=[O]2)CC[O]1CCOC(=O)c1cccnc1)([OH2])([OH2])[OH2]
Title of publication	Multitopic Ligand Design: A Concept for Single-Source Precursors
Authors of publication	Fabienne Gschwind; Olha Sereda; Katharina M. Fromm
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	10535 - 10547
a	11.368 ± 0.002 Å
b	17.383 ± 0.004 Å
c	14.505 ± 0.003 Å
α	90°
β	93.26 ± 0.03°
γ	90°
Cell volume	2861.7 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1117
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
179073 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/35.	4303553.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303553.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303553.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303553.cif