Crystallography Open Database

Information card for entry 4104669

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Coordinates	4104669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.75 H71 N6 O11.25 Sm
Calculated formula	C37.731 H71 N6 O11.269 Sm
Title of publication	Detection of Bacterial Spores with Lanthanide-Macrocycle Binary Complexes
Authors of publication	Morgan L. Cable; James P. Kirby; Dana J. Levine; Micah J. Manary; Harry B. Gray; Adrian Ponce
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9562 - 9570
a	13.0658 ± 0.0004 Å
b	13.4504 ± 0.0004 Å
c	26.1778 ± 0.0007 Å
α	90°
β	90.324 ± 0.001°
γ	90°
Cell volume	4600.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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