Crystallography Open Database

Information card for entry 7225583

Preview

Coordinates	7225583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H96 Br3 I3 N4 O10
Calculated formula	C58 H96 Br3 I3 N4 O10
SMILES	c12c(c(c(c(c1)C(CCC)c1c(c(c(c(c1)C(CCC)c1c(c(c(c(c1)C(CCC)c1c(c(c(c(c1)C2CCC)O)C[NH2+]CCC)O)O)C[NH2+]CCC)O)O)C[NH2+]CCC)O)O)C[NH2+]CCC)O.I[I-]I.CO.CO.[Br-].[Br-].[Br-]
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	15.0087 ± 0.0004 Å
b	27.3833 ± 0.0005 Å
c	16.3215 ± 0.0004 Å
α	90°
β	91.343 ± 0.002°
γ	90°
Cell volume	6706.1 ± 0.3 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2275
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7225583.cif
183699	2016-06-18	cif/ Adding structures of 7225581, 7225582, 7225583, 7225584 via cif-deposit CGI script.	7225583.cif