Crystallography Open Database

Information card for entry 4511718

Preview

Coordinates	4511718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H44 N4 O20 S8
Calculated formula	C52 H36 N4 O20 S8
Title of publication	Molecular Binding Behaviors of Sulfonated Calixarenes with Phenanthroline-diium in Aqueous Solution and Solid State: Cavity Size Governing Capsule Formation
Authors of publication	Wang, Kui; Yang, En-Cui; Zhao, Xiao-Jun; Dou, Hong-Xi; Liu, Yu
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4631
a	12.354 ± 0.003 Å
b	14.404 ± 0.003 Å
c	16.103 ± 0.003 Å
α	69.19 ± 0.03°
β	88.31 ± 0.03°
γ	82.76 ± 0.03°
Cell volume	2656.8 ± 1.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511718.cif
122846	2014-09-06	cif/ Updating files of 4511717, 4511718, 4511719 Original log message: Adding full bibliography for 4511717--4511719.cif.	4511718.cif
120946	2014-07-31	cif/ Adding structures of 4511718 via cif-deposit CGI script.	4511718.cif