Crystallography Open Database

Information card for entry 4026321

Preview

Coordinates	4026321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121 H116 B4 F8 N10
Calculated formula	C102 H88 B4 F8 N10
SMILES	n1c(c(nc(c1C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C)C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C)C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C)C#Cc1c(n2[B]([n]3c(=C(c2c1C)c1ccccc1)c(cc3C)C)(F)F)C.c1ccccc1C.c1ccccc1C
Title of publication	Incorporating BODIPY Fluorophores into Tetrakis(arylethynyl)benzenes
Authors of publication	Daniel T. Chase; Brian S. Young; Michael M. Haley
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4043 - 4051
a	10.922 ± 0.008 Å
b	20.395 ± 0.014 Å
c	25.136 ± 0.017 Å
α	68.929 ± 0.008°
β	81.221 ± 0.009°
γ	81.589 ± 0.009°
Cell volume	5138 ± 6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2196
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.1953
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178442 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/63.	4026321.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026321.cif
38673	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026321 via cif-deposit CGI script.	4026321.cif