Crystallography Open Database

Information card for entry 7216922

Preview

Coordinates	7216922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H57 Cl K N O10
Calculated formula	C49 H42 Cl K N O10
Title of publication	Picolyl-armed 1,3-alternate calix[4]areneazacrown ethers
Authors of publication	Seung Kim, Jong; Shon, Ok Jae; Sim, Wonbo; Kyu Kim, Sun; Cho, Moon Hwan; Kim, Jin-Gyu; Suh, Il-Hwan; Kim, Dong Won
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Journal issue	1
Pages of publication	31
a	16.4923 ± 0.0015 Å
b	13.9235 ± 0.0011 Å
c	19.913 ± 0.005 Å
α	90°
β	92.856 ± 0.014°
γ	90°
Cell volume	4567 ± 1.3 Å³
Cell temperature	288 K
Ambient diffraction temperature	288 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2128
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2096
Weighted residual factors for all reflections included in the refinement	0.273
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194050 (current)	2017-03-07	cif/7/21/69/ (antanas@echidna.ibt.lt) Removing the 'geom_hbond' loop from entry 7216922 since the loop contained incorrect values. An incorrectly marked comment had been previously erroneously interpreted as the values of this loop.	7216922.cif
180500	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216922.cif
118561	2014-06-30	cif/ Adding structures of 7216922 via cif-deposit CGI script.	7216922.cif