Crystallography Open Database

Information card for entry 4103940

Preview

Coordinates	4103940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N2 O4
Calculated formula	C30 H26 N2 O4
SMILES	O=C(C1C(C(C1c1ccc(OC)cc1)C(=O)c1ccncc1)c1ccc(OC)cc1)c1ccncc1
Title of publication	Cation-π Controlled Solid-State Photodimerization of 4-Azachalcones
Authors of publication	Shinji Yamada; Yoko Tokugawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2098 - 2099
a	9.0768 ± 0.0002 Å
b	11.4769 ± 0.0003 Å
c	13.8031 ± 0.0003 Å
α	111.847 ± 0.0013°
β	110.515 ± 0.0012°
γ	92.9062 ± 0.0012°
Cell volume	1222.58 ± 0.05 Å³
Cell temperature	298.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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