Crystallography Open Database

Information card for entry 4102009

4102008 << 4102009 >> 4102010

Preview

Coordinates	4102009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H24 F46 N8 O5
Calculated formula	C92 H24 F46 N8 O5
Title of publication	Protonated [4n]π and [4n+2]π Octaphyrins Choose Their Möbius/Hückel Aromatic Topology
Authors of publication	Jong Min Lim; Jae-Yoon Shin; Yasuo Tanaka; Shohei Saito; Atsuhiro Osuka; Dongho Kim
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	3105 - 3114
a	34.518 ± 0.005 Å
b	25.907 ± 0.004 Å
c	15.38 ± 0.002 Å
α	90°
β	108.491 ± 0.003°
γ	90°
Cell volume	13044 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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
178766 (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 4/10/20.	4102009.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4102009.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102009.cif
24828	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4102009 via cif-deposit CGI script.	4102009.cif