Crystallography Open Database

Information card for entry 4511694

Preview

Coordinates	4511694.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-propylpyrogallol[4]arene with xanthone
Formula	C62.07 H83.3 O17.35
Calculated formula	C62.07 H83.3 O17.357
Title of publication	Endo vs Exo Bowl: Complexation of Xanthone by Pyrogallol[4]arenes
Authors of publication	Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4205
a	12.7989 ± 0.0019 Å
b	15.169 ± 0.002 Å
c	16.067 ± 0.002 Å
α	75.896 ± 0.002°
β	73.037 ± 0.002°
γ	87.394 ± 0.002°
Cell volume	2892.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0968
Weighted residual factors for significantly intense reflections	0.2671
Weighted residual factors for all reflections included in the refinement	0.2823
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
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.	4511694.cif
122818	2014-09-06	cif/ Updating files of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 Original log message: Adding full bibliography for 4511688--4511695.cif.	4511694.cif
120786	2014-07-26	cif/ Adding structures of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 via cif-deposit CGI script.	4511694.cif