Crystallography Open Database

Information card for entry 4077348

Preview

Coordinates	4077348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H34 B2 F30 O Ti2
Calculated formula	C70 H34 B2 F30 O Ti2
Title of publication	Synthesis and X-ray Crystal Structure Determination of New Zwitterionic Complexes of Titanocene
Authors of publication	Burlakov, V. V.; Arndt, P.; Baumann, W.; Spannenberg, A.; Rosenthal, U.; Letov, A. V.; Lyssenko, K. A.; Korlyukov, A. A.; Strunkina, L. I.; Minacheva, M. Kh.; Shur, V. B.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	19
Pages of publication	4072
a	11.198 ± 0.003 Å
b	45.383 ± 0.013 Å
c	24.336 ± 0.007 Å
α	90°
β	91.4 ± 0.03°
γ	90°
Cell volume	12364 ± 6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1565
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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
178662 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/73.	4077348.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077348.cif
54303	2012-04-24	cif/ Adding structures of 4077347, 4077348, 4077349, 4077350 via cif-deposit CGI script.	4077348.cif