Crystallography Open Database

Information card for entry 2019950

2019949 << 2019950 >> 2019951

Preview

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>)manganese(I)
Formula	C16 H14 Mn N3 O4
Calculated formula	C16 H14 Mn N3 O4
SMILES	[Mn]12([N](=Cc3c(O2)cc(C)cc3)CCc2[n]1c[nH]c2)(C#[O])(C#[O])C#[O]
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	7.4262 ± 0.0011 Å
b	9.0038 ± 0.0012 Å
c	13.078 ± 0.0018 Å
α	108.494 ± 0.004°
β	104.058 ± 0.005°
γ	93.363 ± 0.004°
Cell volume	795.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	2019950.cif 2019950.hkl
136369	2015-05-13	cif/ hkl/ Adding structures of 2019949, 2019950 via cif-deposit CGI script.	2019950.cif 2019950.hkl