Crystallography Open Database

Information card for entry 4328470

Preview

Coordinates	4328470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H90 N8 O Ti
Calculated formula	C82 H90 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	13.2868 ± 0.0011 Å
b	18.8506 ± 0.0011 Å
c	14.4279 ± 0.0012 Å
α	90°
β	111.031 ± 0.006°
γ	90°
Cell volume	3373 ± 0.5 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	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.1685
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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.	4328470.cif
77436	2013-03-26	cif/ Adding structures of 4328470 via cif-deposit CGI script.	4328470.cif