Crystallography Open Database

Information card for entry 4321686

Preview

Coordinates	4321686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H58 N4 O13 Ti3
Calculated formula	C30.856 H56.784 N4 O13 Ti3
Title of publication	Isolation and Structural Characterization of Triethanolaminotitanatranes: X-ray Structures of Partial Hydrolysis Condensates
Authors of publication	Tim Kemmitt; Najeh I. Al-Salim; Graeme J. Gainsford
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	6067 - 6071
a	9.4237 ± 0.0007 Å
b	19.9219 ± 0.0015 Å
c	20.352 ± 0.0015 Å
α	90°
β	101.28 ± 0.001°
γ	90°
Cell volume	3747 ± 0.5 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	5
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	0.073
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179319 (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 4/32/16.	4321686.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321686.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321686.cif
19451	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321686 via cif-deposit CGI script.	4321686.cif