Crystallography Open Database

Information card for entry 1562374

Preview

Coordinates	1562374.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Anthraquinone
Chemical name	9,10-Anthracenedione
Formula	C14 H8 O2
Calculated formula	C14 H8 O2
SMILES	C1(=O)c2ccccc2C(=O)c2ccccc12
Title of publication	Unexpected Formation of 1,2- and 1,4-Bismethoxyl Sc3N@Ih-C80 Derivatives via Regioselective Anion Addition: Unambiguous Structural Identification and Mechanism Study
Authors of publication	Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiao-Ming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang; Lu, Xing
Journal of publication	Chemical Science
Year of publication	2021
a	7.8702 ± 0.0009 Å
b	3.9302 ± 0.0006 Å
c	15.732 ± 0.002 Å
α	90°
β	102.573 ± 0.012°
γ	90°
Cell volume	474.94 ± 0.11 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 ± 0.02 K
Number of distinct elements	3
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	0.0841
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
264977 (current)	2021-05-06	cif/ Adding structures of 1562368, 1562369, 1562370, 1562371, 1562372, 1562373, 1562374, 1562375, 1562376, 1562377 via cif-deposit CGI script.	1562374.cif