Crystallography Open Database

Information card for entry 4340625

Preview

Coordinates	4340625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H33 B2 Cl F2 O2
Calculated formula	C33.5 H33 B2 Cl F2 O2
SMILES	[B]1(F)(F)[O]=C(C=C(O1)c1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1)c1ccccc1.C(Cl)Cl
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	9.8714 ± 0.0009 Å
b	14.948 ± 0.0013 Å
c	21.2648 ± 0.0019 Å
α	105.914 ± 0.001°
β	92.123 ± 0.001°
γ	100.879 ± 0.001°
Cell volume	2950.2 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1403
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4340625.cif
121101	2014-08-04	cif/ Adding structures of 4340625, 4340626 via cif-deposit CGI script.	4340625.cif