Crystallography Open Database

Information card for entry 4314924

Preview

Coordinates	4314924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H38 N3 Ti
Calculated formula	C23 H38 N3 Ti
SMILES	[Ti]123456789([N](=C(N1C(C)C)N(C(C)C)C(C)C)C(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	A Family of Heteroleptic Titanium Guanidinates: Synthesis, Thermolysis, and Surface Reactivity
Authors of publication	Yamile A. Wasslen; Eva Tois; Suvi Haukka; Kevin A. Kreisel; Glenn P. A. Yap; Mathew D. Halls; Seán T. Barry
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1976 - 1982
a	8.8431 ± 0.0011 Å
b	29.036 ± 0.004 Å
c	9.0884 ± 0.0012 Å
α	90°
β	110.817 ± 0.002°
γ	90°
Cell volume	2181.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0555
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179229 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/49.	4314924.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314924.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314924.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314924.cif
8067	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314924 via cif-deposit CGI script.	4314924.cif