Crystallography Open Database

Information card for entry 1519460

1519459 << 1519460 >> 1519461

Preview

Coordinates	1519460.cif

Structure parameters

Formula	C22 H28 N2 O2
Calculated formula	C22 H28 N2 O2
SMILES	c1(ccccc1)CN1CCO[C@]2(C)[C@@]1(C)OCCN2Cc1ccccc1.c1(ccccc1)CN1CCO[C@@]2(C)[C@]1(C)OCCN2Cc1ccccc1
Title of publication	C11H14NO
Authors of publication	Wood, Mark E.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	896
a	17.1687 ± 0.0003 Å
b	6.0927 ± 0.0001 Å
c	18.4778 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1932.85 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1519460.cif
136016	2015-05-11	cif/ Adding structures of 1519460 via cif-deposit CGI script.	1519460.cif