Crystallography Open Database

Information card for entry 4513374

Preview

Coordinates	4513374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C170 H199 N6 O30
Calculated formula	C169.998 H199 N6 O30
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	16.9687 ± 0.0007 Å
b	20.0883 ± 0.0009 Å
c	22.4387 ± 0.001 Å
α	101.325 ± 0.003°
β	90.098 ± 0.003°
γ	95.339 ± 0.003°
Cell volume	7465.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1494
Residual factor for significantly intense reflections	0.1167
Weighted residual factors for significantly intense reflections	0.3195
Weighted residual factors for all reflections included in the refinement	0.3499
Goodness-of-fit parameter for all reflections included in the refinement	1.325
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4513374.cif
140542	2015-07-07	cif/ Adding structures of 4513372, 4513373, 4513374 via cif-deposit CGI script.	4513374.cif