Crystallography Open Database

Information card for entry 8104904

Preview

Coordinates	8104904.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzanthrone
Chemical name	benzanthrone
Formula	C17 H10 O
Calculated formula	C17 H10 O
SMILES	O=C1c2cccc3c2c(ccc3)c2ccccc12
Title of publication	Crystal structure of benzanthrone – a redetermination for correct molecular geometry and localization of hydrogen atoms
Authors of publication	Manana, Pholani; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	139 - 141
a	5.0604 ± 0.0012 Å
b	14.672 ± 0.003 Å
c	14.846 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1102.3 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
274058 (current)	2022-03-29	cif/ Adding structures of 8104904 via cif-deposit CGI script.	8104904.cif