Crystallography Open Database

Information card for entry 4102685

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Coordinates	4102685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H7 B Cl2 D2 F25 N
Calculated formula	C40 H9 B Cl2 F25 N
Title of publication	Dihydrogen Activation by Antiaromatic Pentaarylboroles
Authors of publication	Cheng Fan; Lauren G. Mercier; Warren E. Piers; Heikki M. Tuononen; Masood Parvez
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	9604 - 9606
a	10.1608 ± 0.0001 Å
b	11.1669 ± 0.0001 Å
c	34.7339 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3941.07 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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