Crystallography Open Database

Information card for entry 7111035

Preview

Coordinates	7111035.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Kemp's triacid: 8-aminoquinoline (2:1)
Chemical name	bis(cis-cis-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid) (8-aminoquinoline)
Formula	C33 H44 N2 O12
Calculated formula	C16.5 H21.5 N O6
Title of publication	Molecular recognition involving Kemp’s triacid: selectivity towards the 8-substituted quinoline system as seen in the cocrystalline adducts with 8-aminoquinoline and 8-hydroxyquinoline
Authors of publication	Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	23
Pages of publication	2349
a	8.3968 ± 0.0009 Å
b	8.7615 ± 0.0008 Å
c	12.3337 ± 0.0009 Å
α	76.161 ± 0.006°
β	74.331 ± 0.008°
γ	70.17 ± 0.01°
Cell volume	810.87 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0557
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180224 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10.	7111035.cif
96172	2014-01-28	cif/ Adding structures of 7111035, 7111036 via cif-deposit CGI script.	7111035.cif