Crystallography Open Database

Information card for entry 7054519

Preview

Coordinates	7054519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H78 N3 Si6 Ti3
Calculated formula	C51 H78 N3 Si6 Ti3
Title of publication	Titanocene(iii) pseudohalides: an ESR and structural study
Authors of publication	Křižan, Martin; Honzíček, Jan; Vinklárek, Jaromír; Růžičková, Zdeňka; Erben, Milan
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	1
Pages of publication	576
a	14.5932 ± 0.0012 Å
b	14.925 ± 0.0011 Å
c	15.54 ± 0.0008 Å
α	74.368 ± 0.007°
β	83.551 ± 0.007°
γ	61.471 ± 0.006°
Cell volume	2863.2 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 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	0.0475
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
180099 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054519.cif
131118	2015-02-04	cif/ Updating files of 7054517, 7054518, 7054519, 7054520, 7054521, 7054522 Original log message: Adding full bibliography for 7054517--7054522.cif.	7054519.cif
126078	2014-10-31	cif/ Adding structures of 7054517, 7054518, 7054519, 7054520, 7054521, 7054522 via cif-deposit CGI script.	7054519.cif