Crystallography Open Database

Information card for entry 2108790

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Structure parameters

Formula	C3 H17 Al N2 O14 S2
Calculated formula	C3 H17 Al N2 O14 S2
SMILES	c1[nH]cc[nH+]1.[OH2][Al]([OH2])([OH2])([OH2])([OH2])[OH2].[O-]S(=O)(=O)[O-].O=S(=O)([O-])[O-]
Title of publication	Structure, ferroelasticity and Goldilocks zone phase transitions in C~3~H~5~N~2~Al(SO~4~)~2~·6H~2~O
Authors of publication	Zarychta, Bartosz; Czapla, Zbigniew; Przesławski, Janusz; Szklarz, Przemysław
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	2
a	12.0026 ± 0.001 Å
b	6.7859 ± 0.0006 Å
c	9.1005 ± 0.0011 Å
α	90°
β	88.835 ± 0.009°
γ	90°
Cell volume	741.07 ± 0.13 Å³
Cell temperature	290 ± 0.1 K
Ambient diffraction temperature	290 ± 0.1 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/a 1
Hall space group symbol	-P 2ya
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108790.cif 2108790.hkl
263024	2021-03-13	cif/ hkl/ Adding structures of 2108790, 2108791, 2108792 via cif-deposit CGI script.	2108790.cif 2108790.hkl