Crystallography Open Database

Information card for entry 4113323

Preview

Coordinates	4113323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C281 H345 Br4 Cl15 O59
Calculated formula	C266 H310 Br4 Cl15 O59
Title of publication	Superbowl Container Molecules
Authors of publication	Elizabeth S. Barrett; Jacob L. Irwin; Alison J. Edwards; Michael S. Sherburn
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	16747 - 16749
a	22.4832 ± 0.0006 Å
b	25.2863 ± 0.0007 Å
c	31.2864 ± 0.0008 Å
α	81.514 ± 0.002°
β	80.2321 ± 0.0014°
γ	78.3354 ± 0.0009°
Cell volume	17048.4 ± 0.8 Å³
Cell temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.1062
Weighted residual factors for all reflections	0.0764
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.0264
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4113323.html