Crystallography Open Database

Information card for entry 7225582

Preview

Coordinates	7225582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H118.6 Br3 I3 N4 O12.8
Calculated formula	C74 H118.6 Br3 I3 N4 O12.8
Title of publication	N-Alkyl ammonium resorcinarene polyiodides
Authors of publication	Pan, Fangfang; Beyeh, Ngong Kodiah; Ras, Robin H. A.; Rissanen, Kari
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	30
Pages of publication	5724
a	12.2171 ± 0.0003 Å
b	13.1621 ± 0.0003 Å
c	25.6541 ± 0.0006 Å
α	77.8171 ± 0.0019°
β	86.247 ± 0.002°
γ	89.7322 ± 0.0018°
Cell volume	4023.52 ± 0.17 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2289
Weighted residual factors for all reflections included in the refinement	0.2472
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185180 (current)	2016-08-07	cif/ Updating files of 7225581, 7225582, 7225583, 7225584 Original log message: Adding full bibliography for 7225581--7225584.cif.	7225582.cif
183699	2016-06-18	cif/ Adding structures of 7225581, 7225582, 7225583, 7225584 via cif-deposit CGI script.	7225582.cif