Crystallography Open Database

Information card for entry 4109310

Preview

Coordinates	4109310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H18 B Br3 F3 N3 O2
Calculated formula	C35 H18 B Br3 F3 N3 O2
SMILES	c12ccc3=C(c4ccc5C(=c6ccc(=C1c1ccc(cc1)Br)n6[B]([n]23)(n45)OC(=O)C(F)(F)F)c1ccc(cc1)Br)c1ccc(cc1)Br
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	9.802 ± 0.004 Å
b	13.13 ± 0.005 Å
c	13.752 ± 0.005 Å
α	61.55 ± 0.015°
β	83.001 ± 0.016°
γ	80.696 ± 0.017°
Cell volume	1533.6 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4109310.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109310.cif
58075	2012-05-24	cif/ Adding structures of 4109310 via cif-deposit CGI script.	4109310.cif