Crystallography Open Database

Information card for entry 4511634

Preview

Coordinates	4511634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C151.95 H223.4 Br3 N6 O46.75
Calculated formula	C151.95 H208.8 Br3 N6 O46.75
Title of publication	Solvent-Modulated Formation of “Pac-man” and Capsular Host‒Guest Bilayers from a Dicationic Ionic Liquid andC-Butylpyrogallol[4]arene
Authors of publication	Fowler, Drew A.; Pfeiffer, Constance R.; Teat, Simon J.; Baker, Gary A.; Atwood, Jerry L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4199
a	18.4096 ± 0.0006 Å
b	20.188 ± 0.0006 Å
c	23.4074 ± 0.0007 Å
α	73.34 ± 0.002°
β	68.043 ± 0.002°
γ	79.237 ± 0.002°
Cell volume	7698.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1455
Residual factor for significantly intense reflections	0.1174
Weighted residual factors for significantly intense reflections	0.3481
Weighted residual factors for all reflections included in the refinement	0.3745
Goodness-of-fit parameter for all reflections included in the refinement	1.528
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511634.cif
122819	2014-09-06	cif/ Updating files of 4511632, 4511633, 4511634 Original log message: Adding full bibliography for 4511632--4511634.cif.	4511634.cif
120444	2014-07-16	cif/ Adding structures of 4511632, 4511633, 4511634 via cif-deposit CGI script.	4511634.cif