Crystallography Open Database

Information card for entry 7113219

Preview

Coordinates	7113219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H39 Co N10
Calculated formula	C45 H32 Co N10
SMILES	c12c3ccccc3c3[n]1[Co]14(c5c(cccc5N2)Nc2c5c(c(=Nc6c7c(c(N=3)n16)cccc7)[n]42)cccc5)[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	15.4472 ± 0.0015 Å
b	18.5201 ± 0.0018 Å
c	16.768 ± 0.0017 Å
α	90°
β	116.181 ± 0.002°
γ	90°
Cell volume	4304.9 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7102205
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.	7113219.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.	7113219.cif
113390	2014-05-12	cif/ Adding structures of 7113219, 7113220, 7113221 via cif-deposit CGI script.	7113219.cif