Crystallography Open Database

Information card for entry 1545038

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Structure parameters

Chemical name	<i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-κ<i>P</i>]molybdenum(II)
Formula	C33 H35 Mo O3 P
Calculated formula	C33 H35 Mo O3 P
SMILES	[Mo]1234([P](c5cc(cc(c5)C)C)(c5cc(cc(c5)C)C)c5cc(cc(c5)C)C)(C(=O)C)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
Title of publication	<i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-κ<i>P</i>]molybdenum(II)
Authors of publication	Whited, Matthew T.; Ruffer, Eli J.; Zhang, Jia; Rabaey, Dominique J.; Janzen, Daron E.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	1
Pages of publication	x170042
a	10.9903 ± 0.0011 Å
b	11.2364 ± 0.0011 Å
c	14.1608 ± 0.0014 Å
α	89.737 ± 0.008°
β	78.229 ± 0.006°
γ	60.997 ± 0.007°
Cell volume	1488.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
190494 (current)	2017-01-14	cif/ hkl/ Adding structures of 1545038 via cif-deposit CGI script.	1545038.cif 1545038.hkl