Crystallography Open Database

Information card for entry 2241737

Preview

Structure parameters

Chemical name	Bis(3-iodophenoxy)(phthalocyanine)silicon
Formula	C52 H42 N8 O2 Si
Calculated formula	C52 H42 N8 O2 Si
SMILES	c12c3=Nc4[n]5c(=Nc6n7[Si]85(n3c(=Nc3[n]8c(=Nc7c5c6cccc5)c5c3cccc5)c2cccc1)(Oc1ccccc1[C@@H](C)CC)Oc1ccccc1[C@@H](C)CC)c1c4cccc1.c12c3=Nc4[n]5c(=Nc6n7[Si]85(n3c(=Nc3[n]8c(=Nc7c5c6cccc5)c5c3cccc5)c2cccc1)(Oc1ccccc1[C@H](C)CC)Oc1ccccc1[C@H](C)CC)c1c4cccc1
Title of publication	Crystal structures of bis(phenoxy)silicon phthalocyanines: increasing π‒π interactions, solubility and disorder and no halogen bonding observed
Authors of publication	Lessard, Beno\?ît H.; Lough, Alan J.; Bender, Timothy P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	7
Pages of publication	988 - 994
a	10.9239 ± 0.0003 Å
b	25.7282 ± 0.0007 Å
c	33.2065 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	9332.8 ± 0.4 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
183847 (current)	2016-06-23	cif/ hkl/ Adding structures of 2241735, 2241736, 2241737 via cif-deposit CGI script.	2241737.cif 2241737.hkl