Crystallography Open Database

Information card for entry 4107193

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Coordinates	4107193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H90 Cl N13 O13
Calculated formula	C61.876 H86.628 Cl N13 O13
Title of publication	Octadentate Cages of Tb(III) 2-Hydroxyisophthalamides: A New Standard for Luminescent Lanthanide Labels
Authors of publication	Jide Xu; Todd M. Corneillie; Evan G. Moore; Ga-Lai Law; Nathaniel G. Butlin; Kenneth N. Raymond
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19900 - 19910
a	39.4197 ± 0.0011 Å
b	13.7261 ± 0.0004 Å
c	30.1648 ± 0.0009 Å
α	90°
β	122.154 ± 0.001°
γ	90°
Cell volume	13818.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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