Crystallography Open Database

Information card for entry 4112194

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Coordinates	4112194.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9-phenoxy-10-phenyl anthracene
Formula	C29 H21 O
Calculated formula	C29 H21 O
SMILES	O(c1ccccc1)c1c2ccccc2c(c2ccccc12)c1ccccc1.c1ccccc1
Title of publication	Elucidation of the Electron Transfer Reduction Mechanism of Anthracene Endoperoxides
Authors of publication	Robert L. Donkers; Mark S. Workentin
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	1688 - 1698
a	9.7777 ± 0.0002 Å
b	13.105 ± 0.0003 Å
c	16.9143 ± 0.0004 Å
α	95.057 ± 0.001°
β	96.028 ± 0.001°
γ	102.347 ± 0.001°
Cell volume	2091.82 ± 0.08 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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