Crystallography Open Database

Information card for entry 4108990

Preview

Coordinates	4108990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H56 F20 N6 Si2
Calculated formula	C76 H56 F20 N6 Si2
SMILES	c12C(=c3nc(cc3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc(C(=c4ccc([nH]4)=C(c4nc(cc4)=C(c4ccc(=C(c(cc1)[nH]2)c1c(F)c(F)c(F)c(F)c1F)n4)c1c(F)c(F)c(F)c(F)c1F)C#C[Si](C(C)C)(C(C)C)C(C)C)c1c(F)c(F)c(F)c(F)c1F)n3)C#C[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Cross-Bridging Reaction of 5,20-Diethynyl Substituted Hexaphyrins to Vinylene-Bridged Hexaphyrins
Authors of publication	Masaaki Suzuki; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	464 - 465
a	8.39 ± 0.005 Å
b	13.865 ± 0.009 Å
c	15.169 ± 0.007 Å
α	95.39 ± 0.02°
β	103.75 ± 0.02°
γ	96.1 ± 0.02°
Cell volume	1691.3 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1085
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1976
Weighted residual factors for all reflections included in the refinement	0.222
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108990.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108990.cif
57732	2012-05-18	cif/ Adding structures of 4108990 via cif-deposit CGI script.	4108990.cif