Crystallography Open Database

Information card for entry 8104596

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Coordinates	8104596.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	all-<i>cis</i> -2,4,6-trihydroxycyclohexane-1,3,5-triaminium chloride sulfate
Formula	C6 H18 Cl N3 O7 S
Calculated formula	C6 H18 Cl N3 O7 S
Title of publication	Crystal structure of all-cis-2,4,6-trihydroxycyclohexane- 1,3,5-triaminium chloride sulfate, C6H18ClN3O7S
Authors of publication	Velcheva, Vyara; Hegetschweiler, Kaspar; Gencheva, Galina
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1319 - 1321
a	8.399 ± 0.0014 Å
b	8.399 ± 0.0014 Å
c	9.6208 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	587.76 ± 0.17 Å³
Cell temperature	300.15 K
Ambient diffraction temperature	300.15 K
Number of distinct elements	6
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
273100 (current)	2022-02-22	cif/ Adding structures of 8104596 via cif-deposit CGI script.	8104596.cif