Crystallography Open Database

Information card for entry 1566943

Preview

Coordinates	1566943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109 H177 O6 Tm3
Calculated formula	C109 H177 O6 Tm3
SMILES	[Tm]123456789([O]=C(O1)C(=C=C(C1=[O][Tm]%10%11%12%13%14%15%16%17(O1)([c]1([c]%10([cH]%11[c]%12([cH]%131)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]%16([cH]%17[c]%15([cH]%141)C(C)(C)C)C(C)(C)C)C(C)(C)C)C1=[O][Tm]%10%11%12%13%14%15%16%17(O1)([c]1([c]%17([cH]%10[c]%11([cH]%121)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]%13([cH]%14[c]%15([cH]%161)C(C)(C)C)C(C)(C)C)C(C)(C)C)C)([cH]1[c]3([cH]4[c]5([c]19C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]6([cH]7[c]8([cH]21)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	29.457 ± 0.002 Å
b	16.1306 ± 0.0012 Å
c	46.333 ± 0.004 Å
α	90°
β	105.969 ± 0.005°
γ	90°
Cell volume	21166 ± 3 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1566943.cif