Crystallography Open Database

Information card for entry 1573192

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Coordinates	1573192.cif
Original IUCr paper	HTML

Structure parameters

Formula	C20 H12
Calculated formula	C20 H12
Title of publication	Structural transformations and stability of benzo[a]pyrene under high pressure.
Authors of publication	Zhou, Wenju; Aslandukov, Andrey; Minchenkova, Anastasiia; Hanfland, Michael; Dubrovinsky, Leonid; Dubrovinskaia, Natalia
Journal of publication	IUCrJ
Year of publication	2025
Journal volume	12
Journal issue	1
a	4.5384 ± 0.0003 Å
b	20.439 ± 0.005 Å
c	13.531 ± 0.002 Å
α	90°
β	97.006 ± 0.008°
γ	90°
Cell volume	1245.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
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	0.1725
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	0.901
Diffraction radiation wavelength	0.41 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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