Crystallography Open Database

Information card for entry 4340221

Preview

Coordinates	4340221.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{Hydrotris(3-isopropylpyrazol-1-yl)borato}- dioxo(p-tolylthiolato)molybdenum(VI)
Formula	C25 H35 B Mo N6 O2 S
Calculated formula	C25 H35 B Mo N6 O2 S
SMILES	[Mo]12(Sc3ccc(cc3)C)(=O)(=O)[n]3n(ccc3C(C)C)[BH](n3[n]1c(cc3)C(C)C)n1ccc([n]21)C(C)C
Title of publication	Pi-acid/pi-base carbonyloxomolybdenum(IV) complexes and their oxomolybdenum(VI/IV) precursors.
Authors of publication	Malarek, Michael S.; Evans, David J.; Smith, Paul D.; Bleeker, Ashley R.; White, Jonathan M.; Young, Charles G.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	2209 - 2216
a	19.3498 ± 0.0004 Å
b	19.3498 ± 0.0004 Å
c	15.6532 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5860.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179505 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/02.	4340221.cif
118687	2014-06-30	cif/ Adding structures of 4340221 via cif-deposit CGI script.	4340221.cif