Crystallography Open Database

Information card for entry 7220513

7220512 << 7220513 >> 7220514

Preview

Coordinates	7220513.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-ethylpyrogallol[4]arene with rhodamine B
Formula	C68 H86 N2 O19
Calculated formula	C68 H82 N2 O19
Title of publication	Establishing trends based on solvent system changes in cocrystals containing pyrogallol[4]arenes and fluorescent probes rhodamine B and pyronin Y
Authors of publication	Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	4475
a	12.4659 ± 0.0007 Å
b	15.6276 ± 0.0008 Å
c	17.6068 ± 0.0009 Å
α	69.247 ± 0.002°
β	75.581 ± 0.003°
γ	78.539 ± 0.003°
Cell volume	3083.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0665
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
143408 (current)	2015-07-10	cif/ Updating files of 7220511, 7220512, 7220513, 7220514, 7220515, 7220516, 7220517, 7220518 Original log message: Adding full bibliography for 7220511--7220518.cif.	7220513.cif
137080	2015-05-21	cif/ Adding structures of 7220511, 7220512, 7220513, 7220514, 7220515, 7220516, 7220517, 7220518 via cif-deposit CGI script.	7220513.cif