Crystallography Open Database

Information card for entry 4109308

Preview

Coordinates	4109308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C139 H87 B4 Cl9 N24 O28
Calculated formula	C139 H87 B4 Cl9 N24 O28
Title of publication	meso-Aryl-Substituted Subporphyrins: Synthesis, Structures, and Large Substituent Effects on Their Electronic Properties
Authors of publication	Yasuhide Inokuma; Zin Seok Yoon; Dongho Kim; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4747 - 4761
a	14.2905 ± 0.0011 Å
b	14.3984 ± 0.0012 Å
c	16.4038 ± 0.0013 Å
α	79.206 ± 0.001°
β	81.292 ± 0.001°
γ	73.63 ± 0.002°
Cell volume	3163.7 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178839 (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 4/10/93.	4109308.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109308.cif
58073	2012-05-24	cif/ Adding structures of 4109308 via cif-deposit CGI script.	4109308.cif