Crystallography Open Database

Information card for entry 7219162

7219161 << 7219162 >> 7219163

Preview

Coordinates	7219162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N6 O2 Ti
Calculated formula	C28 H30 N6 O2 Ti
SMILES	c1c2ccccn2c2c3cccn3[Ti]3([n]12)([n]1cc2ccccn2c1c1cccn31)(OC(C)C)OC(C)C
Title of publication	Titanium complexes supported by imidazo[1,5-a]pyridine-containing pyrrolyl ligand as catalysts for hydroamination and polymerization reactions, and as antitumor reagent
Authors of publication	Liu, Jinna; Cao, Yuhua; Li, Lei; Pei, Hao; Chen, Yanmei; Hu, Jinfa; Qin, Yaru; Li, Yahong; Li, Wu; Liu, Wei
Journal of publication	RSC Adv.
Year of publication	2014
a	8.7336 ± 0.0017 Å
b	16.212 ± 0.006 Å
c	18.952 ± 0.004 Å
α	90°
β	92.3 ± 0.03°
γ	90°
Cell volume	2681.2 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0578
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
180522 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/91.	7219162.cif
129017	2014-12-23	cif/ Adding structures of 7219162, 7219163 via cif-deposit CGI script.	7219162.cif