Crystallography Open Database

Information card for entry 1515332

Preview

Coordinates	1515332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O2
Calculated formula	C16 H19 N O2
SMILES	N1([C@H]([C@@H]2C=C[C@H]1C2)C(=O)OC)[C@@H](c1ccccc1)C
Title of publication	Synthesis of a poly(2-azanorbornene) with a high degree of cis-TT-stereoregularity and a regular secondary solution structure
Authors of publication	Rossegger, Elisabeth; Oláh, László; Fischer, Roland; Kaschnitz, Petra; Varga, Olívia; Kállay, Mihály; Scheipl, Gregor; Stelzer, Franz; Wiesbrock, Frank
Journal of publication	Polymer Chemistry
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	2760
a	11.3513 ± 0.0019 Å
b	5.7944 ± 0.001 Å
c	11.73 ± 0.002 Å
α	90°
β	117.303 ± 0.006°
γ	90°
Cell volume	685.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	1515332.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 {}'	1515332.cif
111135	2014-04-20	cif/ Adding structures of 1515332 via cif-deposit CGI script.	1515332.cif