Crystallography Open Database

Information card for entry 4103939

Preview

Coordinates	4103939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 N2 O2
Calculated formula	C28 H22 N2 O2
SMILES	O=C(C1C(C(C1c1ccccc1)C(=O)c1ccncc1)c1ccccc1)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	6.82677 ± 0.00016 Å
b	10.9063 ± 0.0002 Å
c	14.7427 ± 0.0003 Å
α	90°
β	97.9763 ± 0.0014°
γ	90°
Cell volume	1087.05 ± 0.04 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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