Crystallography Open Database

Information card for entry 4087918

Preview

Coordinates	4087918.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DS-84
Formula	C27 H17 Mo2 N2 O10 P
Calculated formula	C27 H17 Mo2 N2 O10 P
SMILES	[Mo](=C1N(C(=CN1C)[P](c1ccccc1)(c1ccccc1)[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	1,3-Dimethyl-4-(diphenylphosphino)imidazolium Triflate: A Functionalized Ionic Liquid with Ambivalent Coordination Capability
Authors of publication	Ruiz, Javier; Mesa, Alejandro F.; Sol, Daniel
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5129
a	14.625 ± 0.0002 Å
b	12.4336 ± 0.0002 Å
c	32.2369 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5862 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0563
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
237121 (current)	2019-11-24	cif/ Adding structures of 4087916, 4087917, 4087918 via cif-deposit CGI script.	4087918.cif