Crystallography Open Database

Information card for entry 7107251

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Coordinates	7107251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 N2 O6
Calculated formula	C50 H46 N2 O6
Title of publication	Covalent locking and unlocking of an atropisomeric molecular switch
Authors of publication	Yong S. Chong; William G. Burns; Brent E. Dial; Ken D. Shimizu
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1296
a	11.2972 ± 0.0008 Å
b	13.2286 ± 0.0009 Å
c	14.8485 ± 0.001 Å
α	89.19 ± 0.001°
β	70.07 ± 0.001°
γ	76.701 ± 0.001°
Cell volume	2025.2 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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