Crystallography Open Database

Information card for entry 4108448

Preview

Coordinates	4108448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.34 H43.38 Cl0.65 F12 N6 O1.35
Calculated formula	C69.345 H43.38 Cl0.655 F12 N6 O1.345
Title of publication	Unambiguous Identification of Möbius Aromaticity for meso-Aryl-Substituted [28]Hexaphyrins(1.1.1.1.1.1)
Authors of publication	Jeyaraman Sankar; Shigeki Mori; Shohei Saito; Harapriya Rath; Masaaki Suzuki; Yasuhide Inokuma; Hiroshi Shinokubo; Kil Suk Kim; Zin Seok Yoon; Jae-Yoon Shin; Jong Min Lim; Yoichi Matsuzaki; Osamu Matsushita; Atsuya Muranaka; Nagao Kobayashi; Dongho Kim; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	13568 - 13579
a	13.877 ± 0.0014 Å
b	14.6082 ± 0.0014 Å
c	16.7087 ± 0.0017 Å
α	102.042 ± 0.002°
β	113.657 ± 0.002°
γ	105.822 ± 0.002°
Cell volume	2783.8 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178830 (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 4/10/84.	4108448.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108448.cif
56802	2012-05-15	cif/ Adding structures of 4108448 via cif-deposit CGI script.	4108448.cif