Crystallography Open Database

Information card for entry 1506707

Preview

Coordinates	1506707.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	15
Chemical name	7,14,22,29-tetraaza-1,5,16,20-tetrachloro-31,31,32,32-tetramethoxynonacyclo [18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28] dotriacontane-6(15),8,9,11,14,21(30),23,24,26,28,29-decaene.
Formula	C32 H28 Cl4 N4 O4
Calculated formula	C32 H28 Cl4 N4 O4
SMILES	Cl[C@@]12c3nc4ccccc4nc3[C@@](Cl)(C1(OC)OC)[C@H]1[C@@H]2C[C@H]2[C@@]3(Cl)c4nc5ccccc5nc4[C@](Cl)(C3(OC)OC)[C@H]2C1
Title of publication	Synthesis and luminescence properties of U-shaped polycyclic molecules containing syn-facial functionalized quinoxaline rings.
Authors of publication	Chou, Teh-Chang; Liao, Kung-Ching; Lin, Jin-Ju
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	22
Pages of publication	4843 - 4846
a	20.395 ± 0.002 Å
b	11.2144 ± 0.0013 Å
c	13.2709 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3035.3 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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.	1506707.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1506707.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506707.cif
50522	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506707 via cif-deposit CGI script.	1506707.cif