Crystallography Open Database

Information card for entry 4513372

Preview

Coordinates	4513372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H154 O31
Calculated formula	C124 H152 O31
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	20.3925 ± 0.0016 Å
b	30.31 ± 0.002 Å
c	19.4127 ± 0.0015 Å
α	90°
β	104.241 ± 0.001°
γ	90°
Cell volume	11630.2 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1466
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.2287
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513372.cif
154566	2015-09-05	cif/ Updating files of 4513372, 4513373, 4513374 Original log message: Adding full bibliography for 4513372--4513374.cif.	4513372.cif
140542	2015-07-07	cif/ Adding structures of 4513372, 4513373, 4513374 via cif-deposit CGI script.	4513372.cif