Crystallography Open Database

Information card for entry 7107864

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Coordinates	7107864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H74 B2 O0.25
Calculated formula	C58 H72 B2
Title of publication	Meta-B-entacenes: new polycyclic aromatics incorporating two fused borepin rings
Authors of publication	David R. Levine; Anthony Caruso; Maxime A. Siegler; John D. Tovar
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	6256
a	13.6095 ± 0.0002 Å
b	19.4173 ± 0.0004 Å
c	19.7515 ± 0.0004 Å
α	109.186 ± 0.0018°
β	95.4448 ± 0.0015°
γ	96.221 ± 0.0015°
Cell volume	4853.04 ± 0.17 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0693
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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