Crystallography Open Database

Information card for entry 2238803

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Structure parameters

Chemical name	<i>catena</i>-Poly[[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')barium]-bis(μ-<i>L</i>-histidine-κ^3^<i>O</i>,<i>O</i>':<i>O</i>]
Formula	C12 H18 Ba N8 O10
Calculated formula	C12 H18 Ba N8 O10
SMILES	c1(c[nH]cn1)C[C@@H](C(=O)[O-])[NH3+].N(=O)(=O)[O-].[Ba+2].c1(c[nH]cn1)C[C@@H](C(=O)[O-])[NH3+].N(=O)(=O)[O-]
Title of publication	<i>catena</i>-Poly[[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')barium]-bis(μ-<small>L</small>-histidine-κ^3^<i>O</i>,<i>O</i>':<i>O</i>]
Authors of publication	Arularasan, P.; Chakkaravarthi, G.; Mohan, R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m597
a	24.9063 ± 0.0008 Å
b	4.7226 ± 0.0001 Å
c	8.318 ± 0.0003 Å
α	90°
β	105.432 ± 0.001°
γ	90°
Cell volume	943.11 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0189
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0484
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238803.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238803.cif
91220	2013-12-09	cif/ Adding structures of 2238803 via cif-deposit CGI script.	2238803.cif