Crystallography Open Database

Information card for entry 4328468

Preview

Coordinates	4328468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H72 N8 O Ti
Calculated formula	C64 H72 N8 O Ti
Title of publication	Axial Functionalization of Sterically Hindered Titanium Phthalocyanines
Authors of publication	Elisabeth Seikel; Benjamin Oelkers; Jörg Sundermeyer
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2709 - 2717
a	16.1229 ± 0.0011 Å
b	18.8559 ± 0.0012 Å
c	12.8543 ± 0.001 Å
α	90°
β	123.511 ± 0.005°
γ	90°
Cell volume	3258.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.154
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2101
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
179387 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328468.cif
77434	2013-03-26	cif/ Adding structures of 4328468 via cif-deposit CGI script.	4328468.cif