Crystallography Open Database

Information card for entry 1572937

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Coordinates	1572937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N6
Calculated formula	C21 H14 N6
Title of publication	Halide-triggered assembly and selective bisulfate recognition in a quadruply interlocked coordination cage
Authors of publication	Virtue, Jemma I.; Tsoukatos, Steven; Johnston, Martin; Bloch, Witold
Journal of publication	Chemical Science
Year of publication	2024
a	20.74 ± 0.004 Å
b	4.425 ± 0.0009 Å
c	18.376 ± 0.004 Å
α	90°
β	94.79 ± 0.03°
γ	90°
Cell volume	1680.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0683
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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