Crystallography Open Database

Information card for entry 1507511

Preview

Coordinates	1507511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N2 O3
Calculated formula	C28 H32 N2 O3
SMILES	N1([C@@H]2CC(=O)C[C@H]1CCC2)c1ccc(Oc2ccc(N3[C@H]4CC(=O)C[C@@H]3CCC4)cc2)cc1
Title of publication	Twist-Dependent Electronic Coupling in an Organic Intervalence Radical Cation
Authors of publication	Nelsen, Stephen F.; Li, Gaoquan; Konradsson, Asgeir
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	10
Pages of publication	1583
a	9.3178 ± 0.0011 Å
b	26.18 ± 0.003 Å
c	9.0683 ± 0.001 Å
α	90°
β	90.272 ± 0.002°
γ	90°
Cell volume	2212.1 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1507511.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507511.cif
54218	2012-04-24	cif/ Adding structures of 1507511 via cif-deposit CGI script.	1507511.cif