Crystallography Open Database

Information card for entry 4512990

Preview

Coordinates	4512990.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-propylpyrogallol[4]arene with bromoanthracene
Formula	C63 H83.04 Br O16.05
Calculated formula	C63 H81.044 Br O16.048
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	12.524 ± 0.002 Å
b	15.636 ± 0.003 Å
c	16.677 ± 0.003 Å
α	76.865 ± 0.002°
β	70.362 ± 0.002°
γ	87.31 ± 0.002°
Cell volume	2993.8 ± 0.9 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	0.0993
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.2488
Weighted residual factors for all reflections included in the refinement	0.2626
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4512990.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.	4512990.cif