Crystallography Open Database

Information card for entry 4339786

Preview

Coordinates	4339786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N12
Calculated formula	C18 H18 N12
SMILES	n1ccccc1C(N)=NN=C(N)c1nnc(cc1)C(N)=NN=C(N)c1ncccc1
Title of publication	Supramolecular self-assembled polynuclear complexes from tritopic, tetratopic, and pentatopic ligands: structural, magnetic and surface studies.
Authors of publication	Dey, Subrata K.; Abedin, Tareque S. M.; Dawe, Louise N.; Tandon, Santokh S.; Collins, Julie L.; Thompson, Laurence K.; Postnikov, Andrei V.; Alam, Mohammad S.; Müller, Paul
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7767 - 7781
a	7.0375 ± 0.0009 Å
b	27.752 ± 0.004 Å
c	9.9941 ± 0.0014 Å
α	90°
β	97.328 ± 0.004°
γ	90°
Cell volume	1936 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339786.cif
117536	2014-06-15	cif/ Adding structures of 4339779, 4339780, 4339781, 4339782, 4339783, 4339784, 4339785, 4339786 via cif-deposit CGI script.	4339786.cif