Crystallography Open Database

Information card for entry 2022532

2022531 << 2022532 >> 2022533

Preview

Coordinates	2022532.cif
Structure factors	2022532.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(6,6'-{[(Cyclohexane-1,2-diyl)bis(azanediyl)]bis(methylene)}bis(2,4-di-<i>tert</i>-butylphenolato))dioxidomolybdenum(VI) methanol disolvate
Formula	C38 H64 Mo N2 O6
Calculated formula	C38 H64 Mo N2 O6
SMILES	[Mo]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[NH]3[C@H]3CCCC[C@@H]3[NH]2Cc2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)(=O)=O.OC.OC.[Mo]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[NH]3[C@@H]3CCCC[C@H]3[NH]2Cc2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)(=O)=O.OC.OC
Title of publication	Crystal structures of two dioxomolybdenum complexes stabilized by salan ligands featuring phenyl and cyclohexyl backbones
Authors of publication	Trieu-Tran, Tristhan; Martinez, Stephenie N.; Brannon, Jacob P.; Stieber, S. Chantal E.; John, Alex
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2022
Journal volume	78
Journal issue	3
a	18.4889 ± 0.0014 Å
b	10.9722 ± 0.0008 Å
c	19.1517 ± 0.0014 Å
α	90°
β	94.035 ± 0.002°
γ	90°
Cell volume	3875.6 ± 0.5 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105.32 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	0.0311
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272410 (current)	2022-02-02	cif/ hkl/ Adding structures of 2022532, 2022533 via cif-deposit CGI script.	2022532.cif 2022532.hkl