Crystallography Open Database

Information card for entry 4112596

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Structure parameters

Formula	C40 H24 N6
Calculated formula	C40 H24 N6
SMILES	n1cnc(cc1c1cccc(c2c3ccccc3nc3ccccc23)n1)c1cccc(c2c3ccccc3nc3ccccc23)n1
Title of publication	Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled Nanomechanical Molecular Tweezers
Authors of publication	Anne Petitjean; Richard G. Khoury; Nathalie Kyritsakas; Jean-Marie Lehn
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	6637 - 6647
a	26.825 Å
b	11.593 Å
c	9.322 Å
α	90°
β	93.6°
γ	90°
Cell volume	2893.26 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1305
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	0.839
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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