Crystallography Open Database

Information card for entry 7129595

Preview

Coordinates	7129595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H53.194 B Br0.741 Cl1.065 O0.194
Calculated formula	C42 H53.194 B Br0.741 Cl1.065 O0.194
Title of publication	Kinetic stabilization allows structural analysis of a benzoborirene
Authors of publication	Sindlinger, Marvin; Ströbele, Markus; Maichle-Mössmer, Cäcilia; Bettinger, Holger F.
Journal of publication	Chemical Communications
Year of publication	2022
a	12.6646 ± 0.0001 Å
b	18.2257 ± 0.0001 Å
c	16.7666 ± 0.0001 Å
α	90°
β	105.86 ± 0.001°
γ	90°
Cell volume	3722.76 ± 0.05 Å³
Cell temperature	100 ± 0.12 K
Ambient diffraction temperature	100 ± 0.12 K
Number of distinct elements	6
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	0.0629
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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