Crystallography Open Database

Information card for entry 8107713

Preview

Coordinates	8107713.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	is(dicyclohexylammonium) 4-(2-carboxylato- phenyl)-3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol monosolvate
Formula	C37 H62 N4 O5 S
Calculated formula	C37 H62 N4 O5 S
SMILES	S1(=O)([O-])=NC(C)=C(C(=N1)C)c1ccccc1C(=O)[O-].[NH2+](C1CCCCC1)C1CCCCC1.[NH2+](C1CCCCC1)C1CCCCC1.OC
Title of publication	Crystal structure of bis(dicyclohexylammonium) 4-(2-carboxylatophenyl)- 3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol monosolvate, C37H62N4O5S
Authors of publication	Bhatt, Nilay; Bhatt, Pralav; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2015
Journal volume	230
Journal issue	1
Pages of publication	53 - 55
a	10.6902 ± 0.0004 Å
b	12.9126 ± 0.0004 Å
c	15.1755 ± 0.0005 Å
α	92.277 ± 0.002°
β	104.928 ± 0.002°
γ	111.714 ± 0.002°
Cell volume	1859.08 ± 0.12 Å³
Ambient diffraction temperature	173 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 significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0999
Diffraction radiation probe	x-ray
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
288032 (current)	2023-12-05	cif/ Adding structures of 8107713 via cif-deposit CGI script.	8107713.cif