Crystallography Open Database

Information card for entry 4109305

Preview

Coordinates	4109305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 B N3 O
Calculated formula	C34 H24 B N3 O
SMILES	c12ccc3C(=c4ccc5=C(c6ccc(=C1c1ccccc1)[n]6[B](OC)(n23)n45)c1ccccc1)c1ccccc1
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	14.22 ± 0.005 Å
b	13.712 ± 0.005 Å
c	25.833 ± 0.009 Å
α	90°
β	100.282 ± 0.014°
γ	90°
Cell volume	4956 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.194
Weighted residual factors for all reflections included in the refinement	0.2266
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4109305.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109305.cif
58070	2012-05-24	cif/ Adding structures of 4109305 via cif-deposit CGI script.	4109305.cif