Crystallography Open Database

Information card for entry 4079025

Preview

Coordinates	4079025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 Ti2
Calculated formula	C28 H36 Ti2
SMILES	[cH]12[cH]3[c]4([c]5([cH]1[Ti]167892345([cH]2[cH]1[c]6([c]7([cH]82)C)C)[c]12[cH]3[c]4([c]5([cH]1[Ti]16782345([H]9)[cH]2[cH]8[c]7([c]6([cH]12)C)C)C)C)C)C
Title of publication	Side-on Dinitrogen Complexes of Titanocenes with Disubstituted Cyclopentadienyl Ligands: Synthesis, Structure, and Spectroscopic Characterization
Authors of publication	Semproni, Scott P.; Milsmann, Carsten; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	9
Pages of publication	3672
a	13.3103 ± 0.0004 Å
b	12.5477 ± 0.0004 Å
c	16.1143 ± 0.0005 Å
α	90°
β	100.141 ± 0.001°
γ	90°
Cell volume	2649.26 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0281
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178679 (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 4/07/90.	4079025.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079025.cif
72286	2013-01-21	cif/ Adding structures of 4079024, 4079025, 4079026, 4079027, 4079028 via cif-deposit CGI script.	4079025.cif