Crystallography Open Database

Information card for entry 4505003

Preview

Coordinates	4505003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl6 N6 Sb
Calculated formula	C18 H15 Cl6 N6 Sb
SMILES	c1c(cc[nH+]c1)c1nc(c2cc[nH+]cc2)nc(c2cc[nH+]cc2)n1.Cl[Sb](Cl)(Cl)([Cl-])([Cl-])[Cl-]
Title of publication	Tris(Pyridinium)Triazine in Crystal Synthesis of 3-Fold Symmetric Structures
Authors of publication	Podesta, Thomas J.; Orpen, A. Guy
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	2
Pages of publication	681
a	14.6255 ± 0.0015 Å
b	14.6255 ± 0.0015 Å
c	18.848 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3491.5 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
271475 (current)	2021-12-16	cif/4: Fixing some Z values and formulae	4505003.cif
179585	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 4/50/50.	4505003.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505003.cif
50104	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505003, 4505004, 4505005, 4505006, 4505007, 4505008, 4505009, 4505010, 4505011, 4505012 via cif-deposit CGI script.	4505003.cif