Crystallography Open Database

Information card for entry 4108989

Preview

Coordinates	4108989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H30 Cl2 F20 N6 O6 Zn2
Calculated formula	C78 H30 Cl2 F20 N6 O6 Zn2
SMILES	[Zn@]12(Cl)[n]3c4ccc3=C(c3n1c(cc3)C(=c1[n]2c(cc1)C1=c2[n]3[Zn@]5(Cl)n6c(=C(c3cc2)c2c(c(c(c(c2F)F)F)F)F)ccc6=C(c2[n]5c(cc2)=C4C(=C1c1ccccc1)C#Cc1ccccc1)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.O1CCCC1.O1CCCC1.O.O.O.O
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	17.0582 ± 0.0018 Å
b	15.5874 ± 0.0017 Å
c	14.5782 ± 0.0016 Å
α	90°
β	98.29 ± 0.002°
γ	90°
Cell volume	3835.7 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.2555
Weighted residual factors for all reflections included in the refinement	0.292
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 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.	4108989.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108989.cif
57730	2012-05-18	cif/ Adding structures of 4108989 via cif-deposit CGI script.	4108989.cif