Crystallography Open Database

Information card for entry 7227999

Preview

Coordinates	7227999.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SelenaDianin's Compound 0.33 IPA solvate, Type III cell
Chemical name	4-p-hydroxyphenyl-2,2,4-trimethylselenachroman 0.33 IPA solvate
Formula	C19 H22.67 O1.33 Se
Calculated formula	C19 H20.4167 O1.33333 Se
Title of publication	An unprecedented Dianin clathrate structure with Z ′ (host) = 16
Authors of publication	Frampton, Christopher Stephen; MacNicol, David D.; Gall, James H.; Mohd Ali, Hapipah; Azizan, Ainnul; Ketuly, Kamal
Journal of publication	CrystEngComm
Year of publication	2017
a	113.983 ± 0.005 Å
b	113.983 ± 0.005 Å
c	10.7937 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	121445 ± 11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1743
Residual factor for significantly intense reflections	0.1092
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2638
Goodness-of-fit parameter for all reflections included in the refinement	1.491
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195223 (current)	2017-04-06	cif/ Adding structures of 7227993, 7227994, 7227995, 7227996, 7227997, 7227998, 7227999 via cif-deposit CGI script.	7227999.cif