Crystallography Open Database

Information card for entry 4001581

Preview

Coordinates	4001581.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	beta-phase BPBN
Chemical name	biphenyl-3,5-diyl bis(tert-butyl nitroxide)
Formula	C20 H26 N2 O2
Calculated formula	C20 H26 N2 O2
SMILES	O=[N](C(C)(C)C)c1cc(cc(c1)[N](C(C)(C)C)=O)c1ccccc1
Title of publication	Bistable Polymorphs Showing Diamagnetic and Paramagnetic States of an Organic Crystalline Biradical Biphenyl-3,5-diyl Bis(tert-butylnitroxide)
Authors of publication	Nishimaki, Hirokazu; Mashiyama, Shinichiro; Yasui, Masanori; Nogami, Takashi; Ishida, Takayuki
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	16
Pages of publication	3602
a	29.272 ± 0.0019 Å
b	11.7396 ± 0.0007 Å
c	11.2259 ± 0.0007 Å
α	90°
β	110.548 ± 0.003°
γ	90°
Cell volume	3612.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001581.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001581.cif
47642	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001581 via cif-deposit CGI script.	4001581.cif