Crystallography Open Database

Information card for entry 4026590

Preview

Coordinates	4026590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H12 F15 N5
Calculated formula	C39 H12 F15 N5
SMILES	c12ccc(=C(c3ccc(C(=c4c5c(c[nH]4)c(c4c5n2cc4)c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)[nH]3)c2c(c(c(c(c2F)F)F)F)F)n1.CC#N
Title of publication	C-Fused Norrole: A Fused Corrole Isomer Bearing a N,C-Linked Bipyrrole Unit
Authors of publication	Motoki Toganoh; Yasunori Kawabe; Hiroyuki Furuta
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7618 - 7622
a	14.206 ± 0.018 Å
b	8.077 ± 0.01 Å
c	29.35 ± 0.04 Å
α	90°
β	104.131 ± 0.012°
γ	90°
Cell volume	3266 ± 7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1777
Residual factor for significantly intense reflections	0.1182
Weighted residual factors for significantly intense reflections	0.3171
Weighted residual factors for all reflections included in the refinement	0.3758
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (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 4/02/65.	4026590.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026590.cif
39692	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026590 via cif-deposit CGI script.	4026590.cif