Crystallography Open Database

Information card for entry 1564946

Preview

Coordinates	1564946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O2
Calculated formula	C20 H14 O2
SMILES	O=C(c1c2ccc3cccc4ccc(c(c1)C(=O)C)c2c34)C
Title of publication	Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP
Authors of publication	Tchoń, D.; Makal, A.
Journal of publication	IUCrJ
Year of publication	2021
Journal volume	8
Journal issue	6
a	7.03 ± 0.0009 Å
b	16.147 ± 0.002 Å
c	11.1214 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1262.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	969500 kPa
Sample pressure history	Pressurized to 1.0 GPa and left to stabilize over 24 hours.
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.1323
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269978 (current)	2021-10-16	cif/ Adding structures of 1564942, 1564943, 1564944, 1564945, 1564946, 1564947, 1564948, 1564949 via cif-deposit CGI script.	1564946.cif