Crystallography Open Database

Information card for entry 1515948

Preview

Coordinates	1515948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O4 Ti
Calculated formula	C28 H26 N2 O4 Ti
SMILES	N(=C=O)[Ti]12345678([c]9([cH]1[cH]2[cH]5[cH]79)Cc1ccc(OC)cc1)(N=C=O)[c]1([cH]3[cH]4[cH]6[cH]81)Cc1ccc(OC)cc1
Title of publication	Pseudo-halide derivatives of titanocene: synthesis and cytotoxicity studies.
Authors of publication	Claffey, James; Deally, Anthony; Gleeson, Brendan; Hogan, Megan; Méndez, Luis Miguel Menéndez; Müller-Bunz, Helge; Patil, Siddappa; Wallis, Denise; Tacke, Matthias
Journal of publication	Metallomics : integrated biometal science
Year of publication	2009
Journal volume	1
Journal issue	6
Pages of publication	511 - 517
a	25.394 ± 0.002 Å
b	7.3361 ± 0.0007 Å
c	6.313 ± 0.0006 Å
α	90°
β	98.11 ± 0.002°
γ	90°
Cell volume	1164.31 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
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.	1515948.cif
112652	2014-05-03	cif/ Adding structures of 1515948, 1515949 via cif-deposit CGI script.	1515948.cif