Crystallography Open Database

Information card for entry 4003856

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Coordinates	4003856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 O2
Calculated formula	C9 H6 O2
Title of publication	Structural Origins of Elastic and 2D Plastic Flexibility of Molecular Crystals Investigated with Two Polymorphs of Conformationally Rigid Coumarin
Authors of publication	Zhang, Keke; Sun, Changquan Calvin; Liu, Yu; Wang, Chenguang; Shi, Peng; Xu, Jun; Wu, Songgu; Gong, Junbo
Journal of publication	Chemistry of Materials
Year of publication	2021
a	3.8701 ± 0.0001 Å
b	15.2836 ± 0.0005 Å
c	5.8211 ± 0.0002 Å
α	90°
β	93.608 ± 0.003°
γ	90°
Cell volume	343.63 ± 0.019 Å³
Cell temperature	160 ± 0.1 K
Ambient diffraction temperature	160 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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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