Crystallography Open Database

Information card for entry 4329192

Preview

Coordinates	4329192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 Cl6 N4 P2 Ti
Calculated formula	C56 H52 Cl6 N4 P2 Ti
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.Cl[Ti](Cl)(Cl)(Cl)([Cl-])[Cl-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
Title of publication	Synthesis and Structure of (Ph4P)2MCl6 (M = Ti, Zr, Hf, Th, U, Np, Pu)
Authors of publication	Stefan G. Minasian; Kevin S. Boland; Russell K. Feller; Andrew J. Gaunt; Stosh A. Kozimor; Iain May; Sean D. Reilly; Brian L. Scott; David K. Shuh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5728 - 5736
a	9.4866 ± 0.0016 Å
b	19.326 ± 0.003 Å
c	14.839 ± 0.003 Å
α	90°
β	98.234 ± 0.002°
γ	90°
Cell volume	2692.5 ± 0.8 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179394 (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 4/32/91.	4329192.cif
78232	2013-04-01	cif/ Adding structures of 4329192 via cif-deposit CGI script.	4329192.cif