Crystallography Open Database

Information card for entry 4308339

Preview

Coordinates	4308339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H33 B Mo N7 O2 S2
Calculated formula	C22 H33 B Mo N7 O2 S2
SMILES	[Mo](SC(=S)N(CC)CC)([n]1n2c(cc1C)C)([n]1n3c(cc1C)C)([n]1n([BH]23)c(cc1C)C)(C#[O])C#[O]
Title of publication	Formation of Mono(dithiolene)-Thiocarboxamido Complexes in Reactions of Thio(dithiocarbamato)-Mo/W Complexes and Dimethyl Acetylenedicarboxylate
Authors of publication	Patrick J. Lim; Damian A. Slizys; Edward R. T. Tiekink; Charles G. Young
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	114 - 121
a	10.0501 ± 0.0002 Å
b	10.1181 ± 0.0002 Å
c	14.7404 ± 0.0003 Å
α	89.862 ± 0.001°
β	82.038 ± 0.001°
γ	62.051 ± 0.001°
Cell volume	1307.98 ± 0.05 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.036
Goodness-of-fit parameter for all reflections	2.02
Goodness-of-fit parameter for all reflections included in the refinement	2.2
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4308339.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4308339.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308339.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308339.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308339.cif