Crystallography Open Database

Information card for entry 4311903

4311902 << 4311903 >> 4311904

Preview

Coordinates	4311903.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tris(isonicotinoyl)cyclotriguaiacylene
Formula	C42 H33 N3 O9
Calculated formula	C42 H33 N3 O9
SMILES	c1cc(ccn1)C(=O)Oc1c(OC)cc2c(c1)Cc1cc(c(OC(=O)c3ccncc3)cc1Cc1cc(c(OC(=O)c3ccncc3)cc1C2)OC)OC
Title of publication	Interwoven 2-D Coordination Network Prepared from the Molecular Host Tris(isonicotinoyl)cyclotriguaiacylene and Silver(I) Cobalt(III) Bis(dicarbollide)
Authors of publication	Michaele J. Hardie; Christopher J. Sumby
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6872 - 6874
a	16.479 ± 0.002 Å
b	16.479 ± 0.002 Å
c	53.626 ± 0.011 Å
α	90°
β	90°
γ	120°
Cell volume	12612 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.2365
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
179158 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19.	4311903.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311903.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311903.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311903.cif
3405	2010-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4311903 via cif-deposit CGI script.	4311903.cif