Crystallography Open Database

Information card for entry 4340626

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Structure parameters

Formula	C51 H53 B3 F2 O2
Calculated formula	C51 H53 B3 F2 O2
SMILES	[B]1(F)(F)OC(=CC(=[O]1)c1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1)c1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1
Title of publication	Sensitizing Tb(III) and Eu(III) Emission with Triarylboron Functionalized 1,3-Diketonato Ligands.
Authors of publication	Smith, Larissa F.; Blight, Barry A.; Park, Hee-Jun; Wang, Suning
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	15
Pages of publication	8036
a	9.9391 ± 0.0016 Å
b	16.595 ± 0.003 Å
c	14.119 ± 0.002 Å
α	90°
β	109.87 ± 0.003°
γ	90°
Cell volume	2190.1 ± 0.6 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1628
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4340626.cif
179509	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/06.	4340626.cif
121101	2014-08-04	cif/ Adding structures of 4340625, 4340626 via cif-deposit CGI script.	4340626.cif