Crystallography Open Database

Information card for entry 1566939

Preview

Coordinates	1566939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H116 O2 Tm2
Calculated formula	C70 H116 O2 Tm2
SMILES	C(=C=[O][Tm]12345678([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]5[c]6([cH]7[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)=[O][Tm]12345678([cH]9[c]1([c]2([cH]3[c]49C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]8[c]7([c]6([cH]51)C(C)(C)C)C(C)(C)C)C(C)(C)C
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	18.1868 ± 0.0006 Å
b	11.4972 ± 0.0004 Å
c	31.4355 ± 0.0014 Å
α	90°
β	93.696 ± 0.002°
γ	90°
Cell volume	6559.4 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0784
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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.	1566939.cif