Crystallography Open Database

Information card for entry 2238803

Preview

Coordinates	2238803.cif
Original IUCr paper	HTML

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

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