Crystallography Open Database

Information card for entry 1577451

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Coordinates	1577451.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NU-2504
Formula	C12 H15 Dy O12
Calculated formula	C12 H15 Dy O12
Title of publication	Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity
Authors of publication	Gaidimas, Madeleine A.; Kim, Gyu-Hee; Ye, Zi-Ming; Magdalenski, Julian S.; Barker, Nathaniel M.; Mandal, Abhijoy; Darvish, Kourosh; Kirlikovali, Kent O.; Bernales, Varinia; Aspuru-Guzik, Alán; Malliakas, Christos D.; Farha, Omar K.
Journal of publication	Chemical Science
Year of publication	2026
a	5.90086 ± 0.00006 Å
b	9.42216 ± 0.00009 Å
c	14.57445 ± 0.00013 Å
α	96.2049 ± 0.0008°
β	94.0226 ± 0.0008°
γ	103.275 ± 0.0008°
Cell volume	780.263 ± 0.013 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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