Crystallography Open Database

Information card for entry 4101940

4101939 << 4101940 >> 4101941

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Coordinates	4101940.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	10.0928 ± 0.0004 Å
b	19.1906 ± 0.0007 Å
c	17.2656 ± 0.0006 Å
α	90°
β	98.9185 ± 0.0006°
γ	90°
Cell volume	3303.7 ± 0.2 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0908
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.2053
Weighted residual factors for all reflections included in the refinement	0.2319
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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