Crystallography Open Database

Information card for entry 2020910

2020909 << 2020910 >> 2020911

Preview

Coordinates	2020910.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>fac</i>-Tricarbonyl[2-(pyridin-2-yl)-1,3-benzothiazole-κ^2^<i>N</i>,<i>N</i>'](4-vinylpyridine-κ<i>N</i>)rhenium(I) trifluoromethanesulfonate
Formula	C24 H17 Cl2 F3 N3 O6 Re S2
Calculated formula	C24 H17 Cl2 F3 N3 O6 Re S2
SMILES	[Re]1([n]2c(sc3c2cccc3)c2[n]1cccc2)([n]1ccc(cc1)C=C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.ClCCl
Title of publication	Synthesis and structures of photoactive rhenium carbonyl complexes derived from 2-(pyridin-2-yl)-1,3-benzothiazole, 2-(quinolin-2-yl)-1,3-benzothiazole and 1,10-phenanthroline
Authors of publication	Pinto, Miguel; Chakraborty, Indranil; Martinez-Gonzalez, Jorge; Mascharak, Pradip
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	11
Pages of publication	923 - 929
a	8.596 Å
b	11.217 Å
c	15.161 Å
α	92.88°
β	104.12°
γ	91.19°
Cell volume	1415.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
205310 (current)	2018-01-17	cif/ hkl/ Adding structures of 2020910, 2020911, 2020912 via cif-deposit CGI script.	2020910.cif