Crystallography Open Database

Information card for entry 7212680

Preview

Coordinates	7212680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H24 Fe N12
Calculated formula	C40 H24 Fe N12
SMILES	c12=Nc3n4[Fe]56([n]2c(c2c1cccc2)N=c1n5c(=Nc2c5ccccc5c(=Nc4c4ccccc34)[n]62)c2c1cccc2)([n]1ccncc1)[n]1ccncc1
Title of publication	Pyrazine control of the supramolecular chemistry of iron(ii) and cobalt(ii) phthalocyanines
Authors of publication	Janczak, Jan; Kubiak, Ryszard
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3599
a	9.5301 ± 0.0019 Å
b	19.6721 ± 0.0037 Å
c	9.1369 ± 0.0018 Å
α	90°
β	111.26 ± 0.01°
γ	90°
Cell volume	1596.4 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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