Crystallography Open Database

Information card for entry 4087234

Preview

Coordinates	4087234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H49 Mo2 O3 P
Calculated formula	C37 H49 Mo2 O3 P
SMILES	[Mo]123456(C#[O])([O]=CC(=[CH]1[Mo]1789(C#[O])([cH]%10[cH]1[cH]9[cH]7[cH]8%10)[P]16c6c(cc(cc6C(C)(C)C)C(C)(C)C)C(C1)(C)C)C(C)(C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Divergent Reactivity of a Phosphinidene-Bridged Dimolybdenum Complex Toward 1-Alkynes: P–C, P–H, C–C, and C–H Couplings
Authors of publication	García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Sáez, David
Journal of publication	Organometallics
Year of publication	2017
a	10.731 ± 0.011 Å
b	21.16 ± 0.02 Å
c	14.996 ± 0.015 Å
α	90°
β	90.3 ± 0.02°
γ	90°
Cell volume	3405 ± 6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288091 (current)	2023-12-06	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9822. This change affected only the misspelt variants of the '_diffrn_measurement_specimen_support' data name.	4087234.cif
195522	2017-04-19	cif/ Adding structures of 4087233, 4087234 via cif-deposit CGI script.	4087234.cif