Crystallography Open Database

Information card for entry 2108788

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Structure parameters

Chemical name	Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)‒phenazine‒water (1/2/2)
Formula	C72 H52 Fe2 N22 O2
Calculated formula	C72 H52 Fe2 N22 O2
SMILES	O.[nH+]1c2c(nc3c1cccc3)cccc2.n1c2c(nc3c1cccc3)cccc2.[Fe](C#[NH+])(C#[NH+])(C#N)(C#N)(C#[NH+])C#N.[Fe](C#[NH+])(C#N)(C#N)(C#N)(C#[NH+])C#N.c12c(cccc1)[nH+]c1ccccc1n2.c1cccc2c1nc1c(cccc1)n2.n1c2ccccc2[nH+]c2ccccc12.O
Title of publication	Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network
Authors of publication	Cvrtila, Ivica; Stilinović, Vladimir
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	2
a	14.2252 ± 0.0006 Å
b	16.1364 ± 0.0006 Å
c	16.2813 ± 0.0007 Å
α	89.859 ± 0.003°
β	67.664 ± 0.004°
γ	68.977 ± 0.004°
Cell volume	3187.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
262992 (current)	2021-03-11	cif/ hkl/ Adding structures of 2108787, 2108788 via cif-deposit CGI script.	2108788.cif 2108788.hkl