Crystallography Open Database

Information card for entry 2019949

2019948 << 2019949 >> 2019950

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Structure parameters

Chemical name	<i>fac</i>-Tricarbonyl(2-{[2-(1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)ethyl]iminomethyl}-5-methylphenolato-κ<i>O</i>)rhenium(I) methanol monosolvate
Formula	C17 H18 N3 O5 Re
Calculated formula	C17 H18 N3 O5 Re
SMILES	[Re]12(Oc3c(C=[N]1CCc1[n]2c[nH]c1)ccc(c3)C)(C#[O])(C#[O])C#[O].OC
Title of publication	Structural comparison of group 7 tricarbonyl complexes of 2-{[2-(1H-imidazol-4-yl)ethyl]iminomethyl}-5-methylphenolate
Authors of publication	Marake, Daniel T.; Mokolokolo, Penny P.; Visser, Hendrik G.; Brink, Alice
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2015
Journal volume	71
Journal issue	6
a	28.4 ± 0.006 Å
b	9.038 ± 0.0018 Å
c	14.39 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3693.6 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181869 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99.	2019949.cif 2019949.hkl
136369	2015-05-13	cif/ hkl/ Adding structures of 2019949, 2019950 via cif-deposit CGI script.	2019949.cif 2019949.hkl