Crystallography Open Database

Information card for entry 4517685

Preview

Coordinates	4517685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C396 H420 Cu24 N54 O162
Calculated formula	C396 H420 Cu24 N54 O162
Title of publication	Tuning the Porosity, Solubility, and Gas-Storage Properties of Cuboctahedral Coordination Cages via Amide or Ester Functionalization.
Authors of publication	Taggart, Garrett A.; Antonio, Alexandra M.; Lorzing, Gregory R.; Yap, Glenn P. A.; Bloch, Eric D.
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
Journal volume	12
Journal issue	22
Pages of publication	24913 - 24919
a	36.2688 ± 0.0006 Å
b	36.2688 ± 0.0006 Å
c	53.74 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	61220.2 ± 1.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.2401
Weighted residual factors for all reflections included in the refinement	0.2638
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256979 (current)	2020-10-04	cif/ Updating files of 4517681, 4517682, 4517683, 4517684, 4517685, 4517686, 4517687, 4517688 Original log message: Adding full bibliography for 4517681--4517688.cif.	4517685.cif
252586	2020-06-04	cif/ Updating files of 4517681, 4517682, 4517683, 4517684, 4517685, 4517686, 4517687, 4517688 Original log message: Adding full bibliography for 4517681--4517688.cif.	4517685.cif
252277	2020-05-23	cif/ Adding structures of 4517685 via cif-deposit CGI script.	4517685.cif