Crystallography Open Database

Information card for entry 4338894

Preview

Coordinates	4338894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N2 Ti
Calculated formula	C30 H26 N2 Ti
SMILES	[Ti]123456789([n]%10c(cc(c%11ccccc%10%11)C)c%10[n]1c1c(c(c%10)C)cccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Selective oxidation and reduction of trinuclear titanium(II) hexaazatrinaphthylene complexes-synthesis, structure, and electrochemical investigations.
Authors of publication	Piglosiewicz, Ingmar M.; Beckhaus, Rüdiger; Wittstock, Gunther; Saak, Wolfgang; Haase, Detlef
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	18
Pages of publication	7610 - 7620
a	17.5975 ± 0.0007 Å
b	16.278 ± 0.0007 Å
c	7.7007 ± 0.0002 Å
α	90°
β	93.677 ± 0.004°
γ	90°
Cell volume	2201.34 ± 0.14 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.0453
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
179491 (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 4/33/88.	4338894.cif
116992	2014-06-14	cif/ Adding structures of 4338894 via cif-deposit CGI script.	4338894.cif