Crystallography Open Database

Information card for entry 4125535

Preview

Coordinates	4125535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C148 H136 Cl12
Calculated formula	C148 H136 Cl12
Title of publication	Impact of Shape Persistence on the Porosity of Molecular Cages.
Authors of publication	Moneypenny, 2nd, Timothy P; Walter, Nathan P.; Cai, Zhikun; Miao, Yu-Run; Gray, Danielle L.; Hinman, Jordan J.; Lee, Semin; Zhang, Yang; Moore, Jeffrey S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	3259 - 3264
a	18.9935 ± 0.0005 Å
b	18.9935 ± 0.0005 Å
c	50.612 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	18258.4 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2624
Weighted residual factors for all reflections included in the refinement	0.2817
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.2399 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193483 (current)	2017-03-04	cif/ Updating files of 4125535 Original log message: Adding full bibliography for 4125535.cif.	4125535.cif
192589	2017-03-01	cif/ Adding structures of 4125535 via cif-deposit CGI script.	4125535.cif