Crystallography Open Database

Information card for entry 4114490

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Structure parameters

Formula	C30 H44 N2 O2
Calculated formula	C30 H44 N2 O2
SMILES	O=[N](C(C)(C)C)c1ccc(cc1)C(c1ccc([N](=O)C(C)(C)C)cc1)=C(C(C)(C)C)C(C)(C)C
Title of publication	Mechanisms of Exchange Modulation in Trimethylenemethane-type Biradicals: The Roles of Conformation and Spin Density
Authors of publication	David A. Shultz; Rosario M. Fico; Hyoyoung Lee; Jeff W. Kampf; Kristin Kirschbaum; A. Alan Pinkerton; Paul D. Boyle
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15426 - 15432
a	6.1904 ± 0.0011 Å
b	12.73 ± 0.003 Å
c	17.528 ± 0.004 Å
α	85.858 ± 0.008°
β	80.307 ± 0.008°
γ	83.199 ± 0.009°
Cell volume	1350 ± 0.5 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4114490.cif
178915	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114490.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114490.cif
67817	2012-10-05	cif/ Adding structures of 4114490 via cif-deposit CGI script.	4114490.cif