Crystallography Open Database

Information card for entry 4111315

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Structure parameters

Formula	C20 H16 F6 N2 O2
Calculated formula	C20 H16 F6 N2 O2
SMILES	FC(F)(C(=O)N1CC23C4C2C2C56C7(C8C7C(C3(C28)C1)C45)CN(C6)C(=O)C(F)(F)F)F
Title of publication	Photoreaction of a 2,11-Diaza[3.3]paracyclophane Derivative: Formation of Octahedrane by Photochemical Dimerization of Benzene
Authors of publication	Hideki Okamoto; Kyosuke Satake; Hiroyuki Ishida; Masaru Kimura
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16508 - 16509
a	7.2621 ± 0.0004 Å
b	12.6215 ± 0.0009 Å
c	10.0493 ± 0.0005 Å
α	90°
β	112.728 ± 0.0015°
γ	90°
Cell volume	849.58 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0615
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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