Crystallography Open Database

Information card for entry 4101941

4101940 << 4101941 >> 4101942

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Coordinates	4101941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H32 B N2 O2
Calculated formula	C48 H32 B N2 O2
Title of publication	Resonating Valence Bond and σ-Charge Density Wave Phases in a Benzannulated Phenalenyl Radical
Authors of publication	Pradip Bag; Mikhail E. Itkis; Sushanta K. Pal; Bruno Donnadieu; Fook S. Tham; Hyunsoo Park; John A. Schlueter; Theo Siegrist; Robert C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	2684 - 2694
a	10.0971 ± 0.0003 Å
b	19.2119 ± 0.0006 Å
c	17.2693 ± 0.0006 Å
α	90°
β	98.9174 ± 0.0005°
γ	90°
Cell volume	3309.48 ± 0.18 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0822
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1788
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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