Crystallography Open Database

Information card for entry 1571923

1571922 << 1571923 >> 1571924

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Coordinates	1571923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Cl In N6 O12
Calculated formula	C26 H32 Cl In N6 O12
Title of publication	PYTA: a universal chelator for advancing the theranostic palette of nuclear medicine.
Authors of publication	Simms, Megan E.; Li, Zhiyao; Sibley, Megan M.; Ivanov, Alexander S.; Lara, Caroline M.; Johnstone, Timothy C.; Kertesz, Vilmos; Fears, Amanda; White, Frankie D.; Thorek, Daniel L. J.; Thiele, Nikki A.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	29
Pages of publication	11279 - 11286
a	30.4838 ± 0.0004 Å
b	30.4838 ± 0.0004 Å
c	17.4815 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	14068.5 ± 0.4 Å³
Cell temperature	301.2 K
Ambient diffraction temperature	301.2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293734 (current)	2024-08-05	cif/ Updating files of 1571923, 1571924, 1571925 Original log message: Adding full bibliography for 1571923--1571925.cif.	1571923.cif
292432	2024-06-18	cif/ Adding structures of 1571923, 1571924, 1571925 via cif-deposit CGI script.	1571923.cif