Crystallography Open Database

Information card for entry 7212679

Preview

Coordinates	7212679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H60 Co3 N30
Calculated formula	C108 H60 Co3 N30
SMILES	[n]1(ccncc1)[Co]123([n]4c5=Nc6n3c(N=c3c7c(c([n]13)N=c1c3ccccc3c(=Nc4c3c5cccc3)n21)cccc7)c1ccccc61)[n]1ccncc1.c12=Nc3[n]4c(=Nc5n6c(N=c7[n]8c(N=c(c9c1cccc9)n2[Co]468[n]1cc[n](cc1)[Co]124[n]6c8=Nc9n4c(N=c4[n]2c(N=c2n1c(=Nc6c1c8cccc1)c1ccccc21)c1ccccc41)c1ccccc91)c1ccccc71)c1ccccc51)c1ccccc31
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	11.597 ± 0.002 Å
b	13.436 ± 0.003 Å
c	14.524 ± 0.003 Å
α	103.62 ± 0.02°
β	98.36 ± 0.01°
γ	94.92 ± 0.01°
Cell volume	2159.1 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
180457 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26.	7212679.cif
93221	2014-01-12	cif/ Adding structures of 7212678, 7212679, 7212680 via cif-deposit CGI script.	7212679.cif