Crystallography Open Database

Information card for entry 4101946

4101945 << 4101946 >> 4101947

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Coordinates	4101946.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	10.0785 ± 0.0004 Å
b	9.6735 ± 0.0004 Å
c	17.2616 ± 0.0007 Å
α	90°
β	99.0046 ± 0.0007°
γ	90°
Cell volume	1662.17 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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