Crystallography Open Database

Information card for entry 4086603

Preview

Coordinates	4086603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 F12 Mo2 N4 O8
Calculated formula	C30 H40 F12 Mo2 N4 O8
SMILES	C1(=[Mo]23([O]=C(O[Mo]3(=C3N(C(=C(C)N3C(C)C)C)C(C)C)([O]=C(O2)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F)OC(=O)C(F)(F)F)N(C(=C(C)N1C(C)C)C)C(C)C
Title of publication	N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes
Authors of publication	Robinson, Thomas P.; Johnson, Andrew L.; Raithby, Paul R.; Kociok-Kohn, Gabriele
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	15
Pages of publication	2494
a	9.84 ± 0.0002 Å
b	12.255 ± 0.0003 Å
c	16.104 ± 0.0002 Å
α	90°
β	91.373 ± 0.001°
γ	90°
Cell volume	1941.41 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0363
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
186257 (current)	2016-09-07	cif/ Updating files of 4086597, 4086598, 4086599, 4086600, 4086601, 4086602, 4086603, 4086604 Original log message: Adding full bibliography for 4086597--4086604.cif.	4086603.cif
184589	2016-07-22	cif/ Adding structures of 4086597, 4086598, 4086599, 4086600, 4086601, 4086602, 4086603, 4086604 via cif-deposit CGI script.	4086603.cif