Crystallography Open Database

Information card for entry 1516984

Preview

Coordinates	1516984.cif

Structure parameters

Formula	C13 H21 Mo N O3 S3
Calculated formula	C13 H21 Mo N O3 S3
SMILES	[Mo]12([S]3CC[S]1CC[S]2CCCNCCC3)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and characterization of tricarbonyl-molybdenum complexes bearing monoaza-trithia-macrocyclic ligands
Authors of publication	Takahiko Ogawa; Koji Koike; Jun Matsumoto; Yuji Kajita; Hideki Masuda
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	401
Pages of publication	101 - 106
a	29.541 ± 0.004 Å
b	8.9741 ± 0.0011 Å
c	12.7826 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3388.7 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516984.cif
137402	2015-05-27	cif/1 Fixing Z values and formulae	1516984.cif
119852	2014-07-09	cif/ Adding structures of 1516984 via cif-deposit CGI script.	1516984.cif