Crystallography Open Database

Information card for entry 4130595

Preview

Coordinates	4130595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 N5 O2
Calculated formula	C30 H33 N5 O2
SMILES	O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(N2N=C([N]c3c2cc(cc3)C(C)(C)C)c2ccccc2)cc1
Title of publication	High-Spin Organic Diradical with Robust Stability.
Authors of publication	Gallagher, Nolan M.; Bauer, Jackson J.; Pink, Maren; Rajca, Suchada; Rajca, Andrzej
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	30
Pages of publication	9377 - 9380
a	7.2513 ± 0.0009 Å
b	9.3654 ± 0.0013 Å
c	20.598 ± 0.003 Å
α	95.768 ± 0.006°
β	98.328 ± 0.007°
γ	104.441 ± 0.006°
Cell volume	1326.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.205
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
240995 (current)	2019-11-25	cif/ Adding structures of 4130595 via cif-deposit CGI script.	4130595.cif