Crystallography Open Database

Information card for entry 4513373

Preview

Coordinates	4513373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C183 H224 O29
Calculated formula	C183 H224 O29
Title of publication	Selective Complexation in Three Component Cocrystals Composed of Pyrogallol[4]arene and Fluorescent Probes Pyrene and 1-(2-Pyridylazo)-2-naphthol
Authors of publication	Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	3992
a	19.858 ± 0.002 Å
b	20.88 ± 0.003 Å
c	22.297 ± 0.003 Å
α	90.84 ± 0.002°
β	114.042 ± 0.002°
γ	105.603 ± 0.002°
Cell volume	8050.4 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1459
Residual factor for significantly intense reflections	0.0959
Weighted residual factors for significantly intense reflections	0.2689
Weighted residual factors for all reflections included in the refinement	0.3158
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
154566 (current)	2015-09-05	cif/ Updating files of 4513372, 4513373, 4513374 Original log message: Adding full bibliography for 4513372--4513374.cif.	4513373.cif
140542	2015-07-07	cif/ Adding structures of 4513372, 4513373, 4513374 via cif-deposit CGI script.	4513373.cif