Crystallography Open Database

Information card for entry 1518840

Preview

Coordinates	1518840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 N4 P Ti
Calculated formula	C29 H39 N4 P Ti
SMILES	[Ti]123([P](CCCN1c1ccccc1)(CCCN2c1ccccc1)CCCN3c1ccccc1)N(C)C
Title of publication	Phospha Derivatives of Tris(2-aminoethyl)amine (tren) and Tris(3-aminopropyl)amine (trpn): Synthesis and Complexation Studies with Group 4 Metals
Authors of publication	Sietzen, Malte; Batke, Sonja; Merz, Lukas; Wadepohl, Hubert; Ballmann, Joachim
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	6
Pages of publication	1118
a	8.48075 ± 0.00019 Å
b	12.3163 ± 0.0002 Å
c	13.7435 ± 0.0003 Å
α	81.919 ± 0.0017°
β	81.3926 ± 0.0018°
γ	70.9432 ± 0.0019°
Cell volume	1335.1 ± 0.05 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518840.cif
134856	2015-04-04	cif/ Updating files of 1518840, 1518841 Original log message: Adding full bibliography for 1518840--1518841.cif.	1518840.cif
133875	2015-03-13	cif/ Adding structures of 1518840, 1518841 via cif-deposit CGI script.	1518840.cif