Crystallography Open Database

Information card for entry 1504746

Preview

Coordinates	1504746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 B F2 N4 O2
Calculated formula	C27 H31 B F2 N4 O2
SMILES	F[B]1(F)[O]=C(C=C(O1)c1[nH]c(c(c1CC)CC)c1[nH]ccc1)c1[nH]c(c(CC)c1CC)c1[nH]ccc1
Title of publication	Heteroaryl-substituted C3-bridged oligopyrroles: potential building subunits of anion-responsive pi-conjugated oligomers.
Authors of publication	Maeda, Hiromitsu; Mihashi, Yuta; Haketa, Yohei
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3179 - 3182
a	8.813 ± 0.005 Å
b	10.176 ± 0.005 Å
c	15.776 ± 0.009 Å
α	95.968 ± 0.018°
β	104.752 ± 0.019°
γ	114.023 ± 0.016°
Cell volume	1214.6 ± 1.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504746.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504746.cif
42335	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504746, 1504747, 1504748, 1504749 via cif-deposit CGI script.	1504746.cif