Crystallography Open Database

Information card for entry 7248572

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Coordinates	7248572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O4
Calculated formula	C16 H16 N2 O4
Title of publication	Distinct Photomechanical Responses of Two new 1,3-Dimethylbarbituric Acid Derivative Crystals
Authors of publication	Nag, Sayak; Emmerling, Franziska; Tothadie, Srinu; Bhattacharya, Biswajit; Ghosh, Soumyajit
Journal of publication	CrystEngComm
Year of publication	2024
a	7.0505 ± 0.0006 Å
b	8.0193 ± 0.0007 Å
c	13.9507 ± 0.0012 Å
α	81.526 ± 0.003°
β	88.415 ± 0.003°
γ	70.313 ± 0.003°
Cell volume	734.35 ± 0.11 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 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	0.0726
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.2091
Weighted residual factors for all reflections included in the refinement	0.2172
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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