Crystallography Open Database

Information card for entry 4109306

Preview

Coordinates	4109306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H56 B N3 O3
Calculated formula	C48 H56 B N3 O3
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	28.712 ± 0.002 Å
b	16.7407 ± 0.0013 Å
c	22.2837 ± 0.0017 Å
α	90°
β	130.003 ± 0.001°
γ	90°
Cell volume	8204.6 ± 1.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0975
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.1881
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4109306.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109306.cif
58071	2012-05-24	cif/ Adding structures of 4109306 via cif-deposit CGI script.	4109306.cif