Crystallography Open Database

Information card for entry 4109307

Preview

Coordinates	4109307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H21 B N6 O
Calculated formula	C37 H21 B N6 O
SMILES	O([B]12[n]3c4ccc3=C(c3n2c(cc3)C(=c2n1c(cc2)=C4c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(C#N)cc1)C
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	8.017 ± 0.007 Å
b	21.24 ± 0.02 Å
c	16.75 ± 0.02 Å
α	90°
β	90.28 ± 0.05°
γ	90°
Cell volume	2852 ± 5 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1589
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4109307.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109307.cif
58072	2012-05-24	cif/ Adding structures of 4109307 via cif-deposit CGI script.	4109307.cif