Crystallography Open Database

Information card for entry 4330523

Preview

Coordinates	4330523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Mo N2 O6 P
Calculated formula	C22 H17 Mo N2 O6 P
SMILES	C1(=[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])N(C(=CN1C)P(=O)(c1ccccc1)c1ccccc1)C
Title of publication	Synthesis of Backbone P-Functionalized Imidazol-2-ylidene Complexes: En Route to Novel Functional Ionic Liquids
Authors of publication	Paresh Kumar Majhi; Susanne Sauerbrey; Gregor Schnakenburg; Anthony J. Arduengo; Rainer Streubel
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10408 - 10416
a	6.2891 ± 0.0002 Å
b	15.0951 ± 0.0005 Å
c	23.4063 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2222.07 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
179408 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/05.	4330523.cif
79794	2013-04-05	cif/ Adding structures of 4330523 via cif-deposit CGI script.	4330523.cif