Crystallography Open Database

Information card for entry 1571599

Preview

Coordinates	1571599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O2
Calculated formula	C20 H14 O2
Title of publication	Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure.
Authors of publication	Zwolenik, A.; Tchoń, D; Makal, A.
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	4
a	7.235 ± 0.0003 Å
b	11.2573 ± 0.0004 Å
c	17.7365 ± 0.0005 Å
α	90°
β	103.701 ± 0.003°
γ	90°
Cell volume	1403.47 ± 0.09 Å³
Cell temperature	287 ± 11 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	0.8879
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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