Crystallography Open Database

Information card for entry 7251823

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Coordinates	7251823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N4 O5
Calculated formula	C17 H20 N4 O5
Title of publication	Modulating some photophysical properties of cocrystals
Authors of publication	Marasinghe, Aloka A.; Averkiev, Boris B.; Aakeröy, Christer B.
Journal of publication	CrystEngComm
Year of publication	2026
a	6.15171 ± 0.00012 Å
b	12.3495 ± 0.0004 Å
c	12.6749 ± 0.0004 Å
α	73.875 ± 0.003°
β	79.965 ± 0.002°
γ	76.405 ± 0.002°
Cell volume	892.97 ± 0.05 Å³
Cell temperature	295.9 ± 0.3 K
Ambient diffraction temperature	295.9 ± 0.3 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	0.0453
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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