Crystallography Open Database

Information card for entry 2243896

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Structure parameters

Common name	CpMo(CO)2(P(4-FPh)3(COEt)
Chemical name	Dicarbonyl(η^5^-cyclopentadienyl)propionyl[tris(4-fluorophenyl)phosphane-κ<i>P</i>]molybdenum(II)
Formula	C28 H22 F3 Mo O3 P
Calculated formula	C28 H22 F3 Mo O3 P
SMILES	[Mo]1234([P](c5ccc(F)cc5)(c5ccc(F)cc5)c5ccc(F)cc5)(C#[O])(C#[O])(C(=O)CC)[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	Crystal structures of phosphine-supported (η^5^-cyclopentadienyl)molybdenum(II) propionyl complexes
Authors of publication	Whited, Matthew T.; Ball, Margaret A.; Block, Alison; Brewster, Benjamin A.; Ferrer, LouLou; Jin-Lee, Helen J.; King, Colby J.; North, Jamie D.; Shelton, Inger L.; Wilson, David G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	9
a	11.7991 ± 0.0004 Å
b	18.6907 ± 0.0008 Å
c	22.4744 ± 0.0008 Å
α	90°
β	97.256 ± 0.002°
γ	90°
Cell volume	4916.7 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
268023 (current)	2021-08-11	cif/ hkl/ Adding structures of 2243895, 2243896, 2243897 via cif-deposit CGI script.	2243896.cif 2243896.hkl