Crystallography Open Database

Information card for entry 4512994

Preview

Coordinates	4512994.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-ethylpyrogallol[4]arene with anthraldehyde
Formula	C54 H62 O16
Calculated formula	C54 H58 O16
Title of publication	Investigating Properties and Trends of Cocrystals Composed of Pyrogallol[4]arenes and Anthracene-Based Fluorescent Probes
Authors of publication	Pfeiffer, Constance R.; Atwood, Stuart G.; Samadello, Luca; Atwood, Jerry L.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	6
Pages of publication	2958
a	12.1482 ± 0.0007 Å
b	12.1747 ± 0.0007 Å
c	17.8336 ± 0.001 Å
α	86.284 ± 0.001°
β	85.859 ± 0.001°
γ	63.873 ± 0.001°
Cell volume	2360.3 ± 0.2 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	0.0645
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
138057 (current)	2015-06-05	cif/ Updating files of 4512982, 4512983, 4512984, 4512985, 4512986, 4512987, 4512988, 4512989, 4512990, 4512991, 4512992, 4512993, 4512994, 4512995, 4512996, 4512997, 4512998 Original log message: Adding full bibliography for 4512982--4512998.cif.	4512994.cif
136702	2015-05-18	cif/ Adding structures of 4512982, 4512983, 4512984, 4512985, 4512986, 4512987, 4512988, 4512989, 4512990, 4512991, 4512992, 4512993, 4512994, 4512995, 4512996, 4512997, 4512998 via cif-deposit CGI script.	4512994.cif