Crystallography Open Database

Information card for entry 1564945

Preview

Coordinates	1564945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O2
Calculated formula	C20 H14 O2
SMILES	c1(c2ccc3cccc4c3c2c(c(c1)C(=O)C)cc4)C(=O)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	7.0642 ± 0.0011 Å
b	16.22 ± 0.002 Å
c	11.165 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1279.3 ± 0.3 Å³
Cell temperature	289 ± 10 K
Ambient diffraction temperature	289 ± 10 K
Ambient diffracton pressure	782500 kPa
Sample pressure history	Pressurized to 0.8 GPa and left to stabilize over 24 hours.
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.135
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.0348
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.	1564945.cif