Crystallography Open Database

Information card for entry 1558238

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Coordinates	1558238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.09 H15.09 N2.91 O2
Calculated formula	C17.088 H15.088 N2.9116 O2
Title of publication	Controlling thermal expansion within mixed cocrystals by tuning molecular motion capability
Authors of publication	Ding, Xiaodan; Unruh, Daniel K.; Groeneman , Ryan; Hutchins, Kristin M.
Journal of publication	Chemical Science
Year of publication	2020
a	8.03047 ± 0.00014 Å
b	9.82913 ± 0.00017 Å
c	10.88163 ± 0.00017 Å
α	93.5015 ± 0.0014°
β	106.735 ± 0.0015°
γ	114.029 ± 0.0017°
Cell volume	735.48 ± 0.03 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 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	0.0465
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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