Crystallography Open Database

Information card for entry 2108145

Preview

Coordinates	2108145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 O2
Calculated formula	C16 H10 O2
SMILES	C12=CC3=CC=CC=C(C=C(C=CC=C1)C2=O)C3=O
Title of publication	Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Authors of publication	Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	584 - 597
a	8.7168 ± 0.0004 Å
b	11.8642 ± 0.0013 Å
c	8.8601 ± 0.001 Å
α	90°
β	92.569 ± 0.005°
γ	90°
Cell volume	915.37 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	4350000 kPa
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.2044
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.31 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199405 (current)	2017-07-29	cif/ Adding structures of 2108144, 2108145, 2108146, 2108147, 2108148 via cif-deposit CGI script.	2108145.cif