Crystallography Open Database

Information card for entry 7113558

Preview

Coordinates	7113558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C198 H290 N12 O86 P12
Calculated formula	C33 H41.5 N2 O14.3333 P2
Title of publication	The structure of a self-assembled calixarene aqua-channel system
Authors of publication	Coleman, Anthony W.; Silva, Eric Da; Nouar, Farid; Nierlich, Martine; Navaza, Alda
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	7
Pages of publication	826 - 827
a	19.175 ± 0.002 Å
b	19.175 ± 0.002 Å
c	19.175 ± 0.002 Å
α	106.039 ± 0.017°
β	106.039 ± 0.017°
γ	106.039 ± 0.017°
Cell volume	6018.8 ± 1.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :R
Hall space group symbol	-P 3*
Residual factor for all reflections	0.1897
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2072
Weighted residual factors for all reflections included in the refinement	0.2654
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104061
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210521 (current)	2018-09-07	cif/7/ Updating bibliography in entries 7104061, 7113558. Marking entry 7113558 as a duplicate of entry 7104061.	7113558.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113558.cif
115128	2014-06-02	cif/ Adding structures of 7113558 via cif-deposit CGI script.	7113558.cif