Crystallography Open Database

Information card for entry 4086463

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Coordinates	4086463.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Mo-complex
Formula	C27 H40 Mo N2 O
Calculated formula	C27 H40 Mo N2 O
SMILES	[Mo]123456(C#[O])([CH2]=[CH]1c1ccccc1)([N](=C(C)N2C(C)C)C(C)C)[c]1([c]3([c]4([c]5([c]61C)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	16.8649 ± 0.0014 Å
b	15.3436 ± 0.0013 Å
c	19.7758 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5117.3 ± 0.7 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	0.0232
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0458
Weighted residual factors for all reflections included in the refinement	0.0471
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.	4086463.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.	4086463.cif