Crystallography Open Database

Information card for entry 1577450

Preview

Coordinates	1577450.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NU-2502
Formula	C24.98 H28.58 O20 Sc3
Calculated formula	C20.184 H14.184 O17.592 Sc3
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	21.93313 ± 0.00013 Å
b	21.93313 ± 0.00013 Å
c	27.7225 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	11549.5 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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