Crystallography Open Database

Information card for entry 4111044

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Structure parameters

Common name	Ph(Me3SiO)C=NMo(N[t-Bu](3,5-C6H3Me2)
Formula	C46 H68 Mo N4 O Si
Calculated formula	C46 H68 Mo N4 O Si
SMILES	[Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N=C(O[Si](C)(C)C)c1ccccc1
Title of publication	A Cycle for Organic Nitrile Synthesis via Dinitrogen Cleavage
Authors of publication	John J. Curley; Emma L. Sceats; Christopher C. Cummins
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14036 - 14037
a	9.5296 ± 0.0016 Å
b	12.337 ± 0.003 Å
c	20.531 ± 0.004 Å
α	103.38 ± 0.007°
β	103.203 ± 0.006°
γ	97.163 ± 0.006°
Cell volume	2245.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4111044.cif
178881	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111044.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111044.cif
60568	2012-06-15	cif/ Adding structures of 4111044 via cif-deposit CGI script.	4111044.cif