Crystallography Open Database

Information card for entry 4334959

Preview

Coordinates	4334959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPEnGaCl3
Formula	C23 H32 Cl3 Ga N5 O3
Calculated formula	C22 H26 Cl3 Ga N6 O3
SMILES	c1cccc2C[NH]3CC[N]45Cc6cccc[n]6[Ga]35([n]3c(C4)cccc3)(Cl)[n]12.C(#N)C.[Cl-].[Cl-].O.O.O
Title of publication	Catalysis of Alkene Epoxidation by a Series of Gallium(III) Complexes with Neutral N-Donor Ligands
Authors of publication	Wenchan Jiang; John D. Gorden; Christian R. Goldsmith
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5814 - 5823
a	9.154 ± 0.0003 Å
b	11.9245 ± 0.0004 Å
c	12.8632 ± 0.0004 Å
α	80.306 ± 0.001°
β	81.88 ± 0.001°
γ	88.063 ± 0.001°
Cell volume	1370.11 ± 0.08 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
179452 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/49.	4334959.cif
100845	2014-02-07	cif/ Adding structures of 4334959 via cif-deposit CGI script.	4334959.cif