Crystallography Open Database

Information card for entry 4517681

Preview

Coordinates	4517681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C248 H112 Cr24 N24 O104
Calculated formula	C248 H112 Cr24 N24 O104
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	28.3898 ± 0.0014 Å
b	28.3898 ± 0.0014 Å
c	40.953 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	33007 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	128
Hermann-Mauguin space group symbol	P 4/m n c
Hall space group symbol	-P 4 2n
Residual factor for all reflections	0.2593
Residual factor for significantly intense reflections	0.1929
Weighted residual factors for significantly intense reflections	0.4657
Weighted residual factors for all reflections included in the refinement	0.5391
Goodness-of-fit parameter for all reflections included in the refinement	2.11
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.	4517681.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.	4517681.cif
252273	2020-05-23	cif/ Adding structures of 4517681 via cif-deposit CGI script.	4517681.cif