Crystallography Open Database

Information card for entry 7112250

Preview

Coordinates	7112250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H78 N7 O10 P Si2
Calculated formula	C116 H78 N7 O10 P Si2
SMILES	n12c3c4cc(c(cc4c1N=c1[n]4c(c5c1cc(c(c5)Oc1ccccc1)Oc1ccccc1)N=c1n5c(c6c1cc(c(c6)Oc1ccccc1)Oc1ccccc1)=Nc1n(c3c3c1cc(c(c3)Oc1ccccc1)Oc1ccccc1)[P]245(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1)Oc1ccccc1
Title of publication	Synthesis of a tetrabenzotriazacorrole mu-oxo dimer and investigation of its stacking effect
Authors of publication	Taniyuki Furuyama; Yusuke Sugiya; Nagao Kobayashi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4312
a	12.5583 ± 0.0002 Å
b	31.0602 ± 0.0006 Å
c	47.1556 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	18393.7 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1378
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2795
Weighted residual factors for all reflections included in the refinement	0.3134
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180236 (current)	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 7/11/22.	7112250.cif
108974	2014-04-07	cif/ Adding structures of 7112250 via cif-deposit CGI script.	7112250.cif