Crystallography Open Database

Information card for entry 7212678

Preview

Coordinates	7212678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H88 Co4 N44
Calculated formula	C152 H88 Co4 N44
SMILES	c12=Nc3n4c(N=c5[n]6c(N=c7n8c(=Nc(c9c1cccc9)[n]2[Co]468[n]1cc[n](cc1)[Co]124n6c8=Nc9[n]4c(=Nc4n2c(N=c2[n]1c(N=c6c1c8cccc1)c1ccccc21)c1ccccc41)c1ccccc91)c1ccccc71)c1ccccc51)c1ccccc31.c12=Nc3n4[Co]56([n]2c(c2c1cccc2)N=c1n5c(=Nc2[n]6c(=Nc4c4ccccc34)c3c2cccc3)c2c1cccc2)[n]1ccncc1.c1cnccn1.n1ccncc1.c12=Nc3[n]4c(=Nc5n6c(N=c7[n]8c(N=c(c9c1cccc9)n2[Co]468[n]1ccncc1)c1ccccc71)c1ccccc51)c1ccccc31.c1cnccn1
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	11.9041 ± 0.0018 Å
b	14.8949 ± 0.0022 Å
c	18.2861 ± 0.0027 Å
α	103.601 ± 0.011°
β	90.669 ± 0.01°
γ	98.66 ± 0.011°
Cell volume	3111.7 ± 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	0.185
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	7212678.cif
93221	2014-01-12	cif/ Adding structures of 7212678, 7212679, 7212680 via cif-deposit CGI script.	7212678.cif