Crystallography Open Database

Information card for entry 4134095

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Coordinates	4134095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 F6 N2 O4
Calculated formula	C29 H42 F6 N2 O4
Title of publication	X-ray Crystallography and Unexpected Chiroptical Properties Reassign the Configuration of Haliclonadiamine.
Authors of publication	Liu, Hong-Bing; Imler, Gregory H.; Baldridge, Kim K.; O'Connor, Robert D; Siegel, Jay S.; Deschamps, Jeffrey R.; Bewley, Carole A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.1044 ± 0.0004 Å
b	9.2541 ± 0.0003 Å
c	24.6027 ± 0.0007 Å
α	90°
β	91.239 ± 0.0014°
γ	90°
Cell volume	2982.86 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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