Crystallography Open Database

Information card for entry 4116268

Preview

Coordinates	4116268.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3,7,8,11,12,16,17,20,21,25,26,29,30,34,35,38,39,43,44,47,48,52,53,56,57, 61,62,65,66,70,71-dotriacontaethyl-5,14,23,32,41,50,59,68- octaphenyl-[64]hexadecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0.1.0.1.0)
Formula	C184 H208 N16
Calculated formula	C184 H208 N16
Title of publication	Bis(azafulvene) as a Versatile Building Block for Giant Cyclopolypyrroles: X-ray Crystal Structure of [64]Hexadecaphyrin(1.0.1.0.1.0.1.0.1.0.1.0.1.0.1.0)
Authors of publication	Jun-ichiro Setsune; Satoshi Maeda
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12405 - 12406
a	34.611 ± 0.003 Å
b	14.3764 ± 0.0014 Å
c	34.408 ± 0.004 Å
α	90°
β	94.085 ± 0.002°
γ	90°
Cell volume	17077 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2453
Residual factor for significantly intense reflections	0.0968
Weighted residual factors for significantly intense reflections	0.2442
Weighted residual factors for all reflections included in the refinement	0.328
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178933 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116268.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116268.cif
70849	2013-01-05	cif/ Adding structures of 4116268 via cif-deposit CGI script.	4116268.cif