Crystallography Open Database

Information card for entry 4080259

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Structure parameters

Formula	C27 H36 B F N2 O
Calculated formula	C27 H36 B F N2 O
SMILES	O1[B]2([N](c3c1ccc(c3)C(C)(C)C)=C(C=C(N2c1c(cccc1C(C)C)C(C)C)C)C)F
Title of publication	Synthesis ofN-Aryloxy-β-diketiminate Ligands and Coordination to Zirconium, Ytterbium, Thorium, and Uranium
Authors of publication	Dulong, Florian; Thuéry, Pierre; Ephritikhine, Michel; Cantat, Thibault
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1328
a	18.9985 ± 0.0015 Å
b	6.8889 ± 0.0003 Å
c	21.2758 ± 0.0016 Å
α	90°
β	115.889 ± 0.003°
γ	90°
Cell volume	2505.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0852
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1685
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4080259.cif
178691	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/02.	4080259.cif
85883	2013-05-07	cif/ Adding structures of 4080257, 4080258, 4080259, 4080260, 4080261, 4080262, 4080263, 4080264, 4080265, 4080266, 4080267, 4080268, 4080269, 4080270 via cif-deposit CGI script.	4080259.cif