Crystallography Open Database

Information card for entry 1515949

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Coordinates	1515949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O2 S2 Ti
Calculated formula	C28 H26 N2 O2 S2 Ti
SMILES	[cH]12[c]3([Ti]4567892([cH]1[cH]6[cH]38)(N=C=S)(N=C=S)[c]1([cH]4[cH]5[cH]7[cH]91)Cc1ccc(OC)cc1)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	14.6085 ± 0.001 Å
b	7.9381 ± 0.0006 Å
c	21.7937 ± 0.0015 Å
α	90°
β	98.048 ± 0.001°
γ	90°
Cell volume	2502.4 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1515949.cif
112652	2014-05-03	cif/ Adding structures of 1515948, 1515949 via cif-deposit CGI script.	1515949.cif