Crystallography Open Database

Information card for entry 2006562

2006561 << 2006562 >> 2006563

Preview

Coordinates	2006562.cif
Original IUCr paper	HTML

Structure parameters

Formula	C46 H70 N4 O12
Calculated formula	C46 H70 N4 O12
SMILES	O=C(c1cc(C(OC2CC(C)(C)[N](C(C2)(C)C)=O)=O)c(cc1C(OC1CC(C)(C)[N](C(C1)(C)C)=O)=O)C(OC1CC(C)(C)[N](C(C1)(C)C)=O)=O)OC1CC(C)(C)[N](C(C1)(C)C)=O
Title of publication	A Nitroxide Tetraradical Exhibiting Ferromagnetic Coupling
Authors of publication	Griesar, Klaus; Haase, Wolfgang; Svoboda, Ingrid; Fuess, Hartmut
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	1488 - 1490
a	11.799 ± 0.002 Å
b	8.155 ± 0.002 Å
c	25.063 ± 0.003 Å
α	90°
β	91.11 ± 0.01°
γ	90°
Cell volume	2411.1 ± 0.8 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0655
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for all reflections	0.1269
Weighted residual factors for significantly intense reflections	0.104
Goodness-of-fit parameter for all reflections	0.861
Goodness-of-fit parameter for significantly intense reflections	0.851
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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