Crystallography Open Database

Information card for entry 7113837

Preview

Coordinates	7113837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H68 N2 O2 Ti
Calculated formula	C54 H68 N2 O2 Ti
SMILES	[Ti]12(Oc3c(cc(cc3CN3C=2N(C=C3)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.c1(ccccc1)C
Title of publication	Titanium N-heterocyclic carbene complexes incorporating an imidazolium-linked bis(phenol)Electronic supplementary information (ESI) available: full experimental, NMR and analytical data. See http://www.rsc.org/suppdata/cc/b3/b305745c/
Authors of publication	Aihara, Hidenori; Matsuo, Tsukasa; Kawaguchi, Hiroyuki
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	17
Pages of publication	2204
a	9.858 ± 0.004 Å
b	33.5 ± 0.01 Å
c	14.289 ± 0.006 Å
α	90°
β	93.045 ± 0.006°
γ	90°
Cell volume	4712 ± 3 Å³
Cell temperature	173.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113837.cif
115303	2014-06-02	cif/ Adding structures of 7113836, 7113837 via cif-deposit CGI script.	7113837.cif