Crystallography Open Database

Information card for entry 7061717

Preview

Coordinates	7061717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121 H185 Cl3 N6 Nd2 O11.5
Calculated formula	C99 H141 Cl3 N6 Nd2 O6
Title of publication	Carboxylation of terminal alkynes with CO2 catalyzed by imidazolium-bridged bis(phenolato) rare-earth metal complexes
Authors of publication	Shi, Kai; Lu, Chengrong; Zhao, Bei
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	35
Pages of publication	16998 - 17003
a	17 ± 0.002 Å
b	21.841 ± 0.002 Å
c	32.617 ± 0.004 Å
α	90°
β	96.453 ± 0.004°
γ	90°
Cell volume	12034 ± 2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0548
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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