Crystallography Open Database

Information card for entry 7113220

Preview

Coordinates	7113220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H41 Co N12
Calculated formula	C50 H36 Co N11
SMILES	c12c3ccccc3c3n1[Co]14(c5c(cccc5N=2)Nc2c5c(c(=Nc6c7c(c(N=3)n16)cccc7)[n]42)cccc5)([n]1ccccc1)[n]1ccccc1.c1ccccn1.c1ccccn1
Title of publication	Co(II) and Co(III) complexes of m-benziphthalocyanine
Authors of publication	Çetin, Anıl; Sripothongnak, Saovalak; Kawa, Michael; Durfee, William S.; Ziegler, Christopher J.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	41
Pages of publication	4289 - 4290
a	9.9002 ± 0.0016 Å
b	10.0469 ± 0.0016 Å
c	44.85 ± 0.007 Å
α	90°
β	93.7 ± 0.003°
γ	90°
Cell volume	4451.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1369
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7102206
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209778 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7102205-7102207, 7113219-7113221. Marking entries 7113219-7113221 as duplicates of entries 7102205-7102207.	7113220.cif
180246	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/32.	7113220.cif
113390	2014-05-12	cif/ Adding structures of 7113219, 7113220, 7113221 via cif-deposit CGI script.	7113220.cif