Crystallography Open Database

Information card for entry 7113439

Preview

Coordinates	7113439.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,6-di-isopropyl-aniline hydrochloride, thf solvate
Formula	C50 H84 Cl4 N4 O0.5
Calculated formula	C50 H84 Cl4 N4 O0.5
Title of publication	Hydrogen-bonded cubanes in the crystal structure of 2,6-di(Pri)aniline hydrochloride and their inorganic analogues [M2+(2,6-di(Pri)C6H5N2-)]4 (M = Sn, Pb)
Authors of publication	Bond, Andrew D.; Doyle, Emma L.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	18
Pages of publication	2324 - 2325
a	11.5989 ± 0.0004 Å
b	14.6215 ± 0.0005 Å
c	17.357 ± 0.0006 Å
α	81.907 ± 0.002°
β	80.031 ± 0.002°
γ	69.019 ± 0.002°
Cell volume	2697.01 ± 0.17 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7104808
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210538 (current)	2018-09-07	cif/7/ Updating bibliography in entries 7104808, 7113439. Marking entry 7113439 as a duplicate of entry 7104808.	7113439.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113439.cif
115063	2014-06-02	cif/ Adding structures of 7113439 via cif-deposit CGI script.	7113439.cif