Crystallography Open Database

Information card for entry 2018973

2018972 << 2018973 >> 2018974

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Coordinates	2018973.cif
Structure factors	2018973.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[(1<i>S</i>,2<i>R</i>,<i>R</i>~N~)-2,4-Di-<i>tert</i>-butyl-6-{[(1-oxido-1-\ phenylpropan-2-yl)(methyl)amino]methyl}phenolato](methanol)-<i>cis</i>-\ dioxidomolybdenum(VI)‒[(1<i>S</i>,2<i>R</i>,<i>S</i>~N~)-2,4-di-<i>tert</i>-\ butyl-6-{[(1-oxido-1-phenylpropan-2-\ yl)(methyl)amino]methyl}phenolato](methanol)-<i>cis</i>-dioxidomolybdenum(VI)
Formula	C26 H39 Mo N O5
Calculated formula	C26 H39 Mo N O5
SMILES	[Mo]12(=O)(=O)(Oc3c(cc(cc3C[N]2([C@@H]([C@@H](O1)c1ccccc1)C)C)C(C)(C)C)C(C)(C)C)[OH]C
Title of publication	A cocrystal of two Mo^VI^ complexes bearing different diastereomers of the 2,4-di-<i>tert</i>-butyl-6-{[(1-oxido-1-phenylpropan-2-yl)(methyl)amino]methyl}phenolate ligand derived from (+)-ephedrine
Authors of publication	Sillanpää, Reijo; Hänninen, Mikko M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	509 - 512
a	16.156 ± 0.0004 Å
b	8.4129 ± 0.0001 Å
c	20.3545 ± 0.0006 Å
α	90°
β	109.934 ± 0.001°
γ	90°
Cell volume	2600.8 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
180858 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89.	2018973.cif 2018973.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018973.cif 2018973.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2018973.cif 2018973.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018973.cif 2018973.hkl
86621	2013-07-11	cif/ Adding structures of 2018973 via cif-deposit CGI script.	2018973.cif