Crystallography Open Database

Information card for entry 4086465

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Coordinates	4086465.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Mo-complex JPR-5-57
Formula	C23 H38 Mo N2 O3
Calculated formula	C23 H38 Mo N2 O3
SMILES	[Mo]123456(C#[O])(OCC(C1=O)C)([N](C(C)C)=C(C)N3C(C)C)[c]1([c]2([c]6([c]5([c]41C)C)C)C)C
Title of publication	Small-Molecule Activation within the Group 6 Complexes (η5-C5Me5)[N(iPr)C(Me)N(iPr)]M(CO)(L) for M = Mo, W and L = N2, NCMe, η2-Alkene, SMe2, C3H6O
Authors of publication	Farrell, Wesley S.; Yonke, Brendan L.; Reeds, Jonathan P.; Zavalij, Peter Y.; Sita, Lawrence R.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	8
Pages of publication	1132
a	16.53 ± 0.0018 Å
b	16.7134 ± 0.0018 Å
c	16.7288 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4621.7 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	1
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
182521 (current)	2016-05-04	cif/ Updating files of 4086460, 4086461, 4086462, 4086463, 4086464, 4086465, 4086466, 4086467, 4086468, 4086469, 4086470, 4086471 Original log message: Adding full bibliography for 4086460--4086471.cif.	4086465.cif
182120	2016-04-15	cif/ Adding structures of 4086460, 4086461, 4086462, 4086463, 4086464, 4086465, 4086466, 4086467, 4086468, 4086469, 4086470, 4086471 via cif-deposit CGI script.	4086465.cif