Crystallography Open Database

Information card for entry 1507496

Preview

Coordinates	1507496.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrakis(bicyclo[2.2.2]octeno)fluorene radical cation
Formula	C39 H46 Cl10 Sb
Calculated formula	C39 H46 Cl10 Sb
SMILES	C(Cl)Cl.C(Cl)Cl.c12c3c(c4c(c1c1c(c5c(c6c1C1CCC6CC1)C1CCC5CC1)C2)C1CCC4CC1)C1CCC3CC1.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl
Title of publication	Radical Cation and Dication of Fluorene Fully Annelated with Bicyclo[2.2.2]octene Units: Importance of the Quinoidal Resonance Structure in the Cationic Fluorene
Authors of publication	Nishinaga, Tohru; Inoue, Ryota; Matsuura, Akira; Komatsu, Koichi
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	23
Pages of publication	4117
a	10.5029 ± 0.0008 Å
b	19.6289 ± 0.0015 Å
c	20.4634 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4218.7 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
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.	1507496.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507496.cif
54194	2012-04-21	cif/ Adding structures of 1507495, 1507496 via cif-deposit CGI script.	1507496.cif