Crystallography Open Database

Information card for entry 1566946

Preview

Coordinates	1566946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C127 H196 O12 Tm4
Calculated formula	C127 H196 O12 Tm4
SMILES	C12C34C(=[O][Tm]56789%10%11%12([c]%13([cH]5[c]6([cH]7[c]8%13C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]5[c]9([c]%10([cH]%11[c]%125C(C)(C)C)C(C)(C)C)C(C)(C)C)O1)O[Tm]156789%10([O]%11[Tm]%12%13%14%15([c]%16([cH]%12[c]%14([c]%15([cH]%13%16)C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]=2)([O]48)([O]=C3c2ccccc2)[O]=C%11[O]%10C2=C(c3ccccc3)O[Tm]348%10%11%12%13%14([cH]%15[c]3([cH]4[c]8([c]%11%15C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]3([cH]%10[c]%12([c]%13([cH]%143)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]=C2O9)[cH]2[c]1([cH]5[c]6([c]72C(C)(C)C)C(C)(C)C)C(C)(C)C.CCCCC
Title of publication	CO reductive oligomerization by a divalent thulium complex and CO2-induced functionalization
Authors of publication	Simler, Thomas; McCabe, Karl Nael; Maron, Laurent; Nocton, Grégory
Journal of publication	Chemical Science
Year of publication	2022
a	17.9662 ± 0.0018 Å
b	18.3952 ± 0.0017 Å
c	19.483 ± 0.0018 Å
α	83.851 ± 0.003°
β	83.324 ± 0.003°
γ	75.907 ± 0.003°
Cell volume	6182 ± 1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
275283 (current)	2022-05-10	cif/ Adding structures of 1566938, 1566939, 1566940, 1566941, 1566942, 1566943, 1566944, 1566945, 1566946 via cif-deposit CGI script.	1566946.cif