Crystallography Open Database

Information card for entry 7044222

Preview

Coordinates	7044222.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Mo(allyl)(triazolateCF3,COOEt)(bpy)(CO)2]
Formula	C21 H18 F3 Mo N5 O4
Calculated formula	C21 H18 F3 Mo N5 O4
SMILES	[Mo]123(n4nc(c(n4)C(F)(F)F)C(=O)OCC)([n]4ccccc4c4[n]1cccc4)(C#[O])(C#[O])[CH2]=[CH]2C3
Title of publication	Catalyst-free room-temperature iClick reaction of molybdenum(II) and tungsten(II) azide complexes with electron-poor alkynes: Structural preferences and kinetic studies
Authors of publication	Schmid, Paul; Maier, Matthias; Pfeiffer, Hendrik; Belz, Anja; Henry, Lucas; Friedrich, Alexandra; Schönfeld, Fabian; Edkins, Katharina; Schatzschneider, Ulrich
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.545 ± 0.002 Å
b	10.8506 ± 0.0019 Å
c	11.32 ± 0.002 Å
α	82.745 ± 0.007°
β	63.061 ± 0.008°
γ	75.89 ± 0.02°
Cell volume	1119.7 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
200875 (current)	2017-09-14	cif/ Adding structures of 7044220, 7044221, 7044222, 7044223, 7044224, 7044225 via cif-deposit CGI script.	7044222.cif