Crystallography Open Database

Information card for entry 1100912

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Coordinates	1100912.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium nitroprusside, deuterated
Chemical name	disodium pentacyanonitrosylferrate(III) bis(dideuterium oxide)
Formula	C5 D4 Fe N6 Na2 O3
Calculated formula	C5 D4 Fe N6 Na2 O3
SMILES	C(#N)[Fe](C#N)(C#N)(N=O)(C#N)C#N.[Na+].[Na+].O([2H])[2H].O([2H])[2H]
Title of publication	Na~2~Fe(CN)~5~NO.2D~2~O at 11 and 293 K by X-ray and at 15 K by neutron diffraction
Authors of publication	Schultz, Arthur J.; Figgis, Brian N.; Sobolev, Alexandre N.
Journal of publication	Acta Crystallographica, Section C
Year of publication	2000
Journal volume	56
Pages of publication	1289 - 1291
a	6.124 ± 0.002 Å
b	11.837 ± 0.005 Å
c	15.547 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1127 ± 0.7 Å³
Cell temperature	11 ± 1 K
Ambient diffraction temperature	11 ± 2 K
Number of distinct elements	6
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.02
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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