Crystallography Open Database

Information card for entry 2021132

2021131 << 2021132 >> 2021133

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Structure parameters

Chemical name	<i>catena</i>-Poly[tris(piperazinediium) [μ-iodido-triiodidosodium] triiodide monohydrate]
Formula	C12 H38 I7 N6 Na O
Calculated formula	C12 H38 I7 N6 Na O
SMILES	C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.[I-].[I-].[I-].[I-].[I-].[Na+].[I-].[I-].O
Title of publication	Three-dimensional organic–inorganic hybrid sodium halide perovskite: C~4~H~12~N~2~·NaI~3~ and a hydrogen-bonded supramolecular three-dimensional network in 3C~4~H~12~N~2~·NaI~4~·3I·H~2~O
Authors of publication	Chen, Xiao-Gang; Gao, Ji-Xing; Hua, Xiu-Ni; Liao, Wei-Qiang
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	6
a	12.186 ± 0.002 Å
b	22.828 ± 0.005 Å
c	12.214 ± 0.002 Å
α	90°
β	111.89 ± 0.03°
γ	90°
Cell volume	3152.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1521
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021132.cif 2021132.hkl
207944	2018-05-23	cif/ hkl/ Adding structures of 2021131, 2021132 via cif-deposit CGI script.	2021132.cif 2021132.hkl